Physics

A series of NaBaBi2[PO4]3 doped with Sm³⁺ (NaBaBi2−x[PO4]3:xSm³⁺; x = 0.025, 0.05, 0.075, 0.1, 0.3, and 0.5) phosphors were prepared using a solid-state reaction method in the present study. To evaluate the crystallinity and purity of the phosphor, XRD analysis was employed. To establish the morphology and elemental analyses of the phosphors, FESEM with EDX was adopted. Investigations into the phosphors’ photoluminescence properties were extensively studied. The phosphor exuded many strong Sm³⁺ ion emission peaks, oriented at 563, 601, and 644 nm, respectively. The transition ⁴G5/2 → ⁶H7/2 of Sm³⁺ emits the most vivid orange-red light at 601 nm. According to Dexter’s hypothesis, quenching happens as a result of dipole–dipole interaction at x = 0.1, the ideal concentration of the Sm³⁺ doped phosphor. The critical distance for phosphor is 17.27 Å. It was established that the phosphor’s band gap is Eg = 4.25 eV for the undoped compound. The phosphors’ CIE chromaticity coordinate appears to have fallen in the orange-reddish spectral range. It’s possible to employ the Sm³⁺-doped phosphors found in NaBaBi2[PO4]3 as orange-red phosphors in white light-emitting diodes

A series of NaBaBi(2-x)(PO4)3:xDy3+ eulytite type phosphors with varying doping concentrations were synthesized using a conventional solid-state reaction. The crystalline nature and phase formation of the phosphor were confirmed by the PXRD technique. FESEM was used to examine the surface morphology. UV-DRS measurements were used to quantify the band gap of the host and Dy3+ ion doped phosphors. The phosphors’ photoluminescence properties were thoroughly investigated. According to the excitation spectra, these phosphors show a strong absorption band in the near-ultraviolet (NUV) region, extending from 250 to 450 nm. Under the excitation of 352 nm, the peaks of the emission spectra of Dy3+ ions are located at 485 nm (blue), 575 nm (yellow) and 666 nm (red), corresponding to the magnetic dipole 4F9/2→6H15/2 transition, the electric dipole 4F9/2→6H13/2 transition and the 4F9/2→6H11/2 transition. The optimal concentration of Dy3+ doped phosphor is x = 0.075 and the major concentration quenching mechanism is accomplished by energy transfer between the nearest-neighbour ions. The critical transfer distance (Rc) is estimated to be about 19.01. The Commission International deI’Eclairage (CIE) of NaBaBi1.925(PO4)3:0.075Dy3+ phosphor was calculated to be (x = 0.341 and y = 0.374), which was very close to the “ideal white” (x = 0.33, y = 0.33). Present findings suggest that the phosphor might be a viable option for producing a white-light-emitting phosphor under NUV activation.

A series of Sr3Gd(1−x)[PO4]3:xEu3+ phosphors were synthesized using the standard high temperature solid-state reaction method. The photoluminescence investigation is utilized to reveal the excitation and emission spectra of the as-synthesized phosphors. Photoluminescence properties show that the phosphor can be efficiently excited by ultraviolet visible light in the region from 300 to 420 nm, and it exhibits red emission (612 nm) corresponding to 5D0 → 7F2 transition and there is no concentration quenching is observed. Relying on the diffuse reflection spectra, the band gap was estimated to be about 3.8 eV. The phosphor's life time value was 3.33 ms. As-synthesized phosphor has a significant CIE value, indicating good colour purity. These findings suggest that the Sr3Gd(1−x)[PO4]3: xEu3+ phosphor for near-ultraviolet white light-emitting LEDs.

We report the effects of Fe doping on GaN with different concentrations synthesized by the sol-gel method. Crystalline quality and phase purity are characterized by X-ray diffraction. There is no deductible second phase up to 3% Fe-doped GaN and higher dopant concentration shows degradation in crystal quality with other phase formation. The morphological studies showed a walnut-shaped structure with different sizes up to 3% Fe dopant and the charged surface was observed in 5% due to agglomeration of Fe atoms in GaN, which is consistent with the XRD. The magnetic measurement revealed that up to 3% Fe-doped GaN were ferromagnetic at room temperature, whereas for 5% Fe-doped GaN, magnetization may arise due to dopant cluster; thus, lower percentage of Fe in GaN is suitable for DMS.

Growth of GaN fibers by facile electrospinning method and the effect of precursor concentration on structural and optical properties have been reported. X-ray diffraction confirms the wurtzite structure of the synthesized GaN nanofibers. SEM images shows the length and diameter of the fibers increased as the precursor concentration increases. High resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED) confirmed the crystalline nature of wurtzite GaN nanofibers. Optical properties were also investigated using diffuse reflectance spectroscopy (DRS) and photoluminescence, which shows the optical band gaps of the grown GaN nanofibers is 3.28 eV. This work confirms the precursor concentrations play a key role on the structural, morphological and optical properties of synthesized GaN nanofibers.

Iron-doped lead sulfide thin films were deposited on glass substrates using successive ionic layer adsorption and reaction method (SILAR) at room temperature. The X-ray diffraction pattern of the film shows a well formed crystalline thin film with face-centered cubic structure along the preferential orientation (1 1 1). The lattice constant is determined using Nelson Riley plots. Using X-ray broadening, the crystallite size is determined by Scherrer formula. Morphology of the thin film was studied using a scanning electron microscope. The optical properties of the film were investigated using a UV–vis spectrophotometer. We observed an increase in the optical band gap from 2.45 to 3.03eV after doping iron in the lead sulfide thin film. The cutoff wavelength lies in the visible region, and hence the grown thin films can be used for optoelectronic and sensor applications. The results from the photoluminescence study show the emission at 500–720nm. The vibrating sample magnetometer measurements confirmed that the lead sulfide thin film becomes weakly ferromagnetic material after doping with iron.

A new Eu3+‐substituted CsK2Y[VO4]2 glaserite‐type orthovanadate phosphor was synthesized by the conventional high temperature solid‐state reaction method. The phase purity was confirmed by powder X‐ray diffraction study and it reveals that all the compositions crystallize in the hexagonal structure. The morphology and elemental composition were measured by FE‐SEM with Energy Dispersive Analysis Of X Rays (EDAX). The band gap is determined by diffuse reflectance spectra. The self‐activated luminescence of the host and Eu3+‐substituted luminescence behaviours were studied in detail by photoluminescence spectra. The host CsK2Y[VO4]2 shows green emission, whereas the Eu3+‐substituted compositions show red emission. Effect of Eu3+ concentrations on the photoluminescence behaviour were also been studied. The Eu3+‐doped samples show not only several sharp emission lines but also a broad emission band due to presence of the [VO4]3− in the host, which clearly indicates that there is incomplete energy transfer from (VO4) charge transfer band to Eu3+. The life time of the phosphors also been studied. The Commission Internationale de l'Eclairage (CIE) chromaticity colour coordinates were calculated and it is very much closer to the National Television Standard Committee (NTSC) standards. These investigations evidently reveal that the self‐activated and Eu3+‐activated phosphors show a great potential applications as a red phosphor for solid‐state lighting includes white light‐emitting diodes (wLEDs).

A new Eu3+‐substituted CsK2Y[VO4]2 glaserite‐type orthovanadate phosphor was synthesized by the conventional high temperature solid‐state reaction method. The phase purity was confirmed by powder X‐ray diffraction study and it reveals that all the compositions crystallize in the hexagonal structure. The morphology and elemental composition were measured by FE‐SEM with Energy Dispersive Analysis Of X Rays (EDAX). The band gap is determined by diffuse reflectance spectra. The self‐activated luminescence of the host and Eu3+‐substituted luminescence behaviours were studied in detail by photoluminescence spectra. The host CsK2Y[VO4]2 shows green emission, whereas the Eu3+‐substituted compositions show red emission. Effect of Eu3+ concentrations on the photoluminescence behaviour were also been studied. The Eu3+‐doped samples show not only several sharp emission lines but also a broad emission band due to presence of the [VO4]3− in the host, which clearly indicates that there is incomplete energy transfer from (VO4) charge transfer band to Eu3+. The life time of the phosphors also been studied. The Commission Internationale de l'Eclairage (CIE) chromaticity colour coordinates were calculated and it is very much closer to the National Television Standard Committee (NTSC) standards. These investigations evidently reveal that the self‐activated and Eu3+‐activated phosphors show a great potential applications as a red phosphor for solid‐state lighting includes white light‐emitting diodes (wLEDs).

A novel phosphor of Glaserite type Orthovanadate K3Y[VO4]2 substituted with the trivalent rare-earth Sm3+ ions were synthesized by the conventional high temperature solid-state reaction method, their structural characterization and photoluminescent properties were investigated by X-ray diffraction and spectrofluorimetry. The phase-purity of glaserite structure in the synthesized compound was verified by XRD study. The morphology was measured by FESEM. Host lattice emits broad-band green color and it is originated from the [VO4]3−. Photoluminescence studies of Sm3+ activated samples show orange red emission. The charge transfer behaviours from [VO4]3− to Sm3+ ions (host to activator) in K3Y(1−x)[VO4]2: xSm3+ phosphors have been confirmed by photoluminescence and PL decay life time measurement. No concentration quenching was observed even for higher concentration of the dopant Sm3+ ions. The CIE chromaticity color coordinate values were calculated and it is very much closer to the NTSC standards. All the results clearly indicate that self-activated K3Y1−x[VO4]2 with the rare earth xSm3+ activated phosphors show great potential as a phosphor material for near-UV based white LEDs.

Ni-doped PbS thin film was deposited on a glass substrate using successive ionic layer adsorption and reaction method. The grown thin film has been characterized by X ray Diffraction (XRD), SEM/EDAX, UV–vis spectroscopy and vibrating sample magnetometer. The X-ray diffraction pattern of the film shows the formation of PbS having a face centered cubic structure with the preferential orientation along (111). UV–vis spectroscopy results showed the direct band gap of Ni-doped PbS thin film with band gap 2.67 eV. The VSM studies reveal that the grown thin film behaves as a soft magnetic material.

A new rare-earth free self-activated and Eu3+ activated Glaserite-type orthovanadate phosphor
CsK2La(VO4)2 was synthesized via the high temperature solid-state reaction route. The powder X-ray diffraction (XRD) reveals that the synthesized compounds crystallize in glaserite structure i.e.,
monoclinic structure with a space group of P21/m. The self-activated luminescence of the host lattice
and europium doped luminescence behaviours have been studied in detail by photoluminescence (PL) excitation and emission spectra. The broad-band green emission was found from the as-prepared CsK2La(VO4)2 compound, originating from the VO4 3- emission. Orange-red emission was observed
for xEu3+ doped CsK2La(1-x)[VO4]2 compound. The presence of the elements of the synthesized
compound is confirmed by FESEM with EDX spectra. The optical studies reveals that the selfactivated CsK2La(VO4)2 and Eu3+ doped phosphors show great potential for the application in the near-UV excited white LEDs

Undoped and Mn doped lead sulfide (PbS) thin films were grown on glass substrate by
Successive Ionic Layer Adsorption and Reaction deposition method. Mn content in
aqueous solution was varied by adding 0.1, 0.25 and 0.5 mol of manganese chloride. The
structural, surface morphological, optical properties and magnetic properties of the films
were studied by X-ray diffraction, scanning electron microscopy, UV-Vis spectroscopy,
Atomic force microscopy and Vibrating Sample Magnetometer respectively. The X – Ray
diffraction studies reveal that the Mn doped PbS thin films were polycrystalline in nature
with preferential orientation along (2 0 0) plane. The scanning electron microscopy results
indicate that the films were uniform. The bandgap energy of PbS and Mn doped PbS thin
films are 2.4 eV and 3.1 eV. The Atomic Force Microscope results indicate that the films
are uniform and adherent to the substrate. The VSM studies reveal that the thin film
exhibit multi domain behavior

GaN nanostructures were synthesized using different mole concentration of precursor composing of gallium nitrate and PVP by sol-gel method. The structural analysis using X-ray diffraction shows the wurtzite form of GaN nanostructure, also it observed that the concentration of precursor play a vital role in structural quality as FWHM increase for higher concentration. From the SEM image it observed that for 0.25 and 0.5 M concentration the honey bee and nanorod structure were obtained. The micro-Raman analysis shows a strong E2H peak of GaN nanostructure.

The theoretical ultrasonic velocity in ternary mixtures of amide in benzene with amines at 303K have been evaluated by using theoretical models of liquid mixtures such as, Nomoto's relation, Free Length Theory, Ideal mixture relation, Junjie's method, Impedance dependence relation and Rao's relation. Ultrasonic velocity of these mixtures has been measured as a function of mole fraction and the experimental values are compared with theoretical values. The results are interpreted in terms of percentage deviation and intermolecular associations between the component molecules in the form of Hydrogen bonding.

The theoretical ultrasonic velocity in ternary mixtures of amide in benzene with amines at 303K have been evaluated by using theoretical models of liquid mixtures such· as, Nomoto's relation, Free Length Theory, Ideal mixture relation, Junjie's method, Impedance dependence relation and Rao' s relation. Ultrasonic velocity of these mixtures has been measured as a function of mole fraction and the experimental values are compared with theoretical values. The results are interpreted in terms of percentage deviation and intermolecular associations between the component molecules in the form of Hydrogen bonding.

Tl1e ultrasonic velocity (U), density (p) and viscosity (ri) measurements l1ave been carried out for three a1nino acids na1nely L-proline, L-glyline and L­alanine in aqueous 2-1netl1oxyethanol as a function of composition at . 303k.Experi111ental data l1ave been used to estimate the adiabatic compressibility (􀀑), Change in adiabatic co1npressibility (􀃡􀀑), relative change in adiabatic compressibility
(􀃧13/130), apparent 1110al co1npressibility (v-Apparent molal volume. The
results are discussed in terms of structure-making or structure-breaking effects of amino acids in tl1e mixture

The ultrasonic velocity, density and viscosity have been measured tor the ternary mixtures 4-Alkoxy benzoic acid with Methacrylate in l, 4-Dioxane at 303, 313 and 323K. The experimental data have been used to calculate the acoustical parameters namely adiabatic compressibility (B), free length (Lf), free volume (Vf) internal pressure (pi;) viscous relaxation time (t) and Acoustic impedance (Z) From the obtained values, molecular interactions have been found through Hydrogen bonding between solute and Solvent liquid mixtures

Nanomaterials based on hydroxyapatite (HA) are well synthesized in the traditional mode using reagents, are not ecological friendly and are of very expensive one. Since current research areas are well focused on the production/synthesis of nanomaterials using an environmental friendly approach, the synthesis of green HA using plant extracts is of paramount importance. In this context, this work is carried out for the chemical and green synthesis of HA and GHA nanorods, from egg shells and Melia dubia as well as for the characterization of their structural, morphological, thermal, optical XRD, EDAX, SEM, and FT-IR analysis as well as in mechano and in influx for filter uses. Antimicrobial properties of these nanorods are evaluated. GHA nanorods are made using the herb Melia dubia. HA and GHA are evaluated for antimicrobial properties against Staphylococcus aureus,Enterococcus faecalis, Proteus vulgaris and Escherichia coli. The results showed that GHA exhibits a strong antibacterial effect against all bacteria studied. GHA nanoparticles can be used for various applications due to their environmental friendliness, non-toxicity and compatibility in bio and especially in tribological and electronics.

ABSTRACT In this study nanofibres of ZnO were fabricated by Electrospinning method at three different temperatures. The solution contains ZnO precursor, Polyvinylpyrrolidone, and solvent. The polymeric components of nano�¯�¬ï¿½bers were completely decomposed due to the calcinations process. If the annealing temperature increased from 600���°C to 800���°C, the crystallinity of ZnO nano�¯�¬ï¿½bers increased and the diameter of nanofibres decreases. This will experimentally proved at temperature of 800���°C. The annealed ZnO/polyvinylpyrrolidone composite �¯�¬ï¿½bers were morphologically and structurally characterized by X-ray diffraction analyses, Scanning electron microscopy, FTIR and UV- optical characterization. These results are reported and discussed here.
Keywords: Semiconductor, ZnO Electrospinning, Temperature dependence, XRD,SEM,FTIR,UV

An electro spinning process was used to fabricate silk broin (SF) Nano ber nonwovens for wound dressing applications.
The electrospinning of regenerated SF was performed with formic acid as a spinning solvent. The morphology,
conformational l structures of SF with herb extract nanobers were investigated by scanning electron microscopy (SEM),
Energy dispersive X-ray spectroscopy (EDAX), Fourier transforms infrared spectroscopy (FT-IR), SEM micrograph
showed that the electrospun SF nanobers had an average diameter of 80nm and a distribution in diameter ranging
from 30 to 120nm.

Nano-sized iron oxide powder particle with uniform particle size by template free method and with biopolymer template method were synthesized and subjected to various studies. The X-ray diffraction and infra-red spectra of prepared Iron oxide were analysed and compared with reported data. The distinct peaks visible at low diffraction angles are similar to the traces reported earlier confirms its presence of iron oxide Nano crystallites in the prepared samples. We have further studied the formation of iron oxide in the presence of polysaccharide templates like starch, glucose, sucrose and subsequently analysed the result.

6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole compound were synthesized and characterized by SC-XRD, FT-IR, FT-Raman, UV–Vis, 1H NMR, and 13C NMR and analyzed with experimental data. The stable conformer, optimized structure, geometry parameters, and wavenumbers of the title compound were calculated using the DFT approach with the B3LYP functional and 6–311++G(d,p) basis set. Electronic absorption spectra and 1H – 13C NMR studies have been computed in gas and solvents (dimethylsulfoxide, chloroform, and H2O) by using the TD-DFT and the IEFPCM solvation model. The HOMO-LUMO energy band gap has also been determined. To identify the electron localization density and weak interactions, the Multiwin-3.8 was subjected to a topological analysis and non-covalent interactions, including ELF, LOL, DORI and ED. Studies of donor–acceptor connections were performed using NBO …

Dielectric investigations of hydrogen bonded complexes of Enanthamide and Valeramide with 4-bromophenol, 4-chlorophenol, 4-iodophenol and 4-fluorophenol in benzene were done at 303K, using a J-band (7.22GHz) microwave bench and dielectric relaxation setup. The permittivity of amides with halogenated phenol binary mixtures was measured in the microwave frequency range at temperatures ranging from 298K to 323K. At microwave frequencies; dielectric relaxation of ternary mixes of polar liquids in nonpolar fluids has been explored. Such investigations give useful information about the intermolecular and intramolecular interactions of solutes and solvent molecules. The dipole meter had a measurement frequency of 2MHz. The different parameters of dielectric, relaxation time (τ0 ) and the dipole moment (μ) has been evaluated using the single-frequency concentration Higasi approach. The fact that the relaxation time and molar free energy activation of the 1:1 molar ratio are greater than those of other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirms the presence of a 1:1 complex structure between the studied systems, as well as a complex formation between the free hydroxyl group of phenols and the carbonyl group of amides. The dielectric relaxation energy parameters (ΔFε, ΔHε and ΔSε) of amides with halogenated phenols in benzene have been computed and compared with the related viscosity parameters. A comparison of these two sets of characteristics reveals that dielectric relaxation, like viscous flow, may be thought of as rate process.

We report the effects of Fe doping on GaN with different concentrations synthesized by the sol-gel method. Crystalline quality and phase purity are characterized by X-ray diffraction. There is no deductible second phase up to 3% Fe-doped GaN and higher dopant concentration shows degradation in crystal quality with other phase formation. The morphological studies showed a walnut-shaped structure with different sizes up to 3% Fe dopant and the charged surface was observed in 5% due to agglomeration of Fe atoms in GaN, which is consistent with the XRD. The magnetic measurement revealed that up to 3% Fe-doped GaN were ferromagnetic at room temperature, whereas for 5% Fe-doped GaN, magnetization may arise due to dopant cluster; thus, lower percentage of Fe in GaN is suitable for DMS.

Growth of GaN fibers by facile electrospinning method and the effect of precursor concentration on structural and optical properties have been reported. X-ray diffraction confirms the wurtzite structure of the synthesized GaN nanofibers. SEM images shows the length and diameter of the fibers increased as the precursor concentration increases. High resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED) confirmed the crystalline nature of wurtzite GaN nanofibers. Optical properties were also investigated using diffuse reflectance spectroscopy (DRS) and photoluminescence, which shows the optical band gaps of the grown GaN nanofibers is 3.28 eV. This work confirms the precursor concentrations play a key role on the structural, morphological and optical properties of synthesized GaN nanofibers.

Structural study of synthesized ZnO by electrospinning method at different temperatures

Structural and Optical properties of Fe doped Gallium Nitride by sol-gel Method

GaN nanostructures were synthesized using different mole concentration of precursor composing of gallium nitrate and PVP by sol-gel method. The structural analysis using X-ray diffraction shows the wurtzite form of GaN nanostructure, also it observed that the concentration of precursor play a vital role in structural quality as FWHM increase for higher concentration. From the SEM image it observed that for 0.25 and 0.5 M concentration the honey bee and nanorod structure were obtained. The micro-Raman analysis shows a strong E2H peak of GaN nanostructure.

GaN has been grown by varying precursor concentrations using the sol-gel technique. The influence of varying concentrations on structural, morphological, and optical characteristics was studied. X-ray diffraction and Transmission Electron Microscopy shows the wurtzite structure and highly crystalline nature of the GaN nanostructure. SEM image shows the hexagonal structure for lower concentrations and nanorod for 1M concentration. The photoluminescence study shows the optical band gap of 3.3 eV to the grown GaN nanostructure.

6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole compound were synthesized and characterized by SC-XRD, FT-IR, FT-Raman, UV–Vis, 1H NMR, and 13C NMR and analyzed with experimental data. The DFT approach with the B3LYP functional and 6-311++G(d,p) basis set was used to calculate the geometry parameters and wavenumbers of the title compound. Electronic absorption spectra and 1H–13C NMR studies have been computed in gas and solvents (dimethylsulfoxide, chloroform, and H2O) by using the TD-DFT and the IEFPCM solvation model. The HOMO-LUMO energy band gap has also been determined. To identify the electron localization density and weak interactions, the Multiwin-3.8 was subjected to a topological analysis and non-covalent interactions, including ELF, LOL, DORI and ED. Studies of donor–acceptor connections were performed using NBO analysis. To calculate contributions to the molecular orbitals, TDOS was determined. Molecular electrostatic potential (MEP) reveals the chemical reactivity sites for the reaction. The antibacterial activity of the compound has been assessed with a zone of inhibition by the well diffusion method using a panel of selected gram-positive Staphylococcus aureus (MTCC-3160), Enterococcus faecalis (MTCC-3159) and gram-negative Pseudomonas aeruginosa (MTCC-4030), Escherichia coli (MTCC-1667) bacterial strains that have shown better activity than the standard drug (Ciprofloxacin). Finally, molecular docking and pharmacokinetics have been agreed upon to understand the binding energy of the ligand–protein interaction.

Our current research is focused on designing new corannulene derivatives that exhibit significantly improved photovoltaic characteristics. These improvements comprise reduced excitation energy, a narrower optical band gap, enhanced light absorption capabilities, a high dipole moment, and reduced reorganization energies. Theoretical calculations of these parameters could pave the way for the creation of superior molecules for use in advanced solar cell technologies. In this work, we conducted a computational study (TD-DFT/CAM-B3LYP/6–311 +G) to examine the optical and electronic characteristics of a series of short-chain materials derived from a central core-based corannulene (A, B, C, D, and E-systems). The effect of various electron-donor side groups (such as: (1) 4-di(2-thienyl) thieno[3,4][1,2,5]-thiadiazole, (2) 2,2-Methyl Cyclopenta dithiophene, (3) Cyclopenta dithiophene, (4) 3,4-ethylene dioxythiophene, and (5) 4,6-di(2-thienyl)thieno[3,4-c][1,2,5]-thiadiazole (DTTTD)) on the electronic and photovoltaic properties of corannulene derivative as an electron-acceptor (such as radiation lifetime (τ), light harvesting efficiency (LHE), and maximum open circuit voltage (Voc)) was studied computationally. Also, the electron localization function (ELF) and the localized-orbital locator (LOL) analyses are used to discover the electronic localizations and delocalizations that occur after the addition of various ligands. The electronic and photovoltaic properties of each of the designed molecular structures were compared with P3HT as a reference. The obtained results showed that each of the designed molecular structures (especially the D-structure) is very efficient in the field of photovoltaics. Therefore, it seems that the D-structure can act (as a more suitable electron-donor than P3HT) together with phenyl-C61-butyric acid methyl ester (PC61BM) (as a good electron-acceptor) and improve the efficiency of solar cells.

Utilizing cutting-edge spectroscopic techniques, including FT-IR, 1H NMR and 13C NMR, we created and thoroughly evaluated novel forms of Acetamidophenyl-2-(benzoyloxy) benzoate. This study is coupled with the reduction of COX1, COX2 and alpha-amylase which are associated with diabetes and inflammation and that have shown encouraging outcomes in laboratory studies. The molecular structures of the title compound, , its vibrational frequencies and corresponding vibrational assignments have been investigated experimentally. Additionally, over the cube files of the molecule, FMO and MEP analyses were performed. Further, in-silico ADME research on the newly developed compounds was also done. Finally, the molecular docking calculations and in-depth drug-likeness profiling were conducted according to empirical rules related to ADME to validate the conclusions and designate precise binding interactions. Considering the findings of the study, it has been established that these novel compounds offer a great deal of promise as potent therapeutic agents for managing inflammation and diabetes.

In this study, we examined the influence of an external electric field applied in two directions: horizontal (X-axis) and vertical (Y-axis) on the electronic and vibrational properties of a field-effect molecular switch, denoted as M. We employed density functional theory and quantum theory of atoms in molecules for this analysis. The current–voltage (I–V) characteristic curve of molecular switch system M was computed by applying the Landauer formula. The results showed that the switching mechanism depends on the direction of the electric field. When the electric field is applied along the X-axis and its intensity is around 0.01 au, OFF/ON switching mechanisms occur. By utilizing electronic localization functions and localized-orbital locator topological analysis, we observed significant intramolecular electronic charge transfer “back and forth” in Au–M–Au systems when compared to the isolated system. The noncovalent interaction revealed that the Au–M–Au complex is also stabilized by electrostatic interactions. However, if the electric field is applied along the Y-axis, a switching mechanism (OFF/ON) occurs when the electric field intensity reaches 0.008 au. Additionally, the local electronic phenomenological coefficients (Lelec) of this field-effect molecular switch were determined by using the Onsager phenomenological approach. It can also be predicted that the molecular electrical conductance (G) increases as Lelec increases. Finally, the electronic and vibrational properties of the proposed models M and Au–M–Au exhibit a powerful switching mechanism that may potentially be employed in a new generation of electronic devices.

As focuses on a set of pertinent compounds that incorporate a γ-substituted halophenol linkage with pentanamide (PA). The properties of these compounds were comprehensively assessed through various analytical techniques, including density functional theory (DFT) calculations, offering insights into their geometry and electronic energy gap characteristics. Charge delocalization and stability were explored via natural bond orbital (NBO) analysis. The chemical reactivity was further scrutinized by evaluating NBO, Molecular Electrostatic Potential (MEP), Hirshfeld surface analysis and Fukui functions. The compounds were found to exhibit stability attributed to a robust hydrogen bonding network, which was corroborated by Interaction Region Indicator (IRI) and Electron Density (ED) assessments. Additionally, pharmacological properties were predicted using the PASS (Prediction of Activity Spectra for Substances) server. Molecular docking studies suggested potential antiviral and antioxidant properties, particularly concerning carbonic anhydrase. The overall results imply that these compounds possess favorable drug-like characteristics and show promise for biological efficacy. The study also includes a 2D interaction profile image of the four most interacted proteins and a Ramachandran plot to elucidate the stereochemistry of a selected protein. Furthermore, the activities of 6FDM were investigated following a comprehensive literature survey, with detailed findings presented.

The electronic characterization of monomer and dimer molecule’s C6H6O4 was also calculated using the DFT (B3LYP/6311G++(d,p)) method. The calculated TDOS, HOMO, and LUMO were performed through intramolecular charge transfer to investigate the molecule’s stability. In dimethylsulfoxide (DMSO), the UV spectrum has been determined. According to Swiss-ADME, Aspergillus oryzae is not mutagenic or carcinogenic. Additionally calculated were the Mulliken charges, Fukui indices and MEP. Swiss-ADME was used to forecast predictions and significant descriptors of the compounds’ physicochemical characteristics. The intermolecular interactions were examined using topological analysis techniques like RDG and IRI. For the 1JNK Protein, Aspergillus oryzae has a binding affinity of –6.21.

This research describes the preparation of mixtures of new halogen-substituted phenol derivatives and their effects due to linkages with a fatty amide (pentanamide). The molecules were optimized using DFT, and the vibrational and electronic analysis was done subsequently. The energies of frontier molecular orbitals (FMOs) were used to estimate the global chemical reactivity parameters as we suggest that hydrogen-bonded networks may have contributed to the stability and reactivity of the compound. In addition to the experimental investigation, dielectric parameters were calculated. Fukui functions were analyzed to study the chemical reactivity. To get insight into interactions of σ → π* orbitals, natural bond orbital calculations were done. Additionally, surface analysis of the MEP and Hirshfeld charges were performed at the equivalent DFT levels. The research also indicated that both (interaction region indicator) IRI and (electron delocalize range) EDR would proficiently identify chemical-bonding and weak interaction regions, providing a significant advantage in exploring diverse chemical systems and reactions. This indicated that compounds could diffuse through noncovalent interactions, including intramolecular hydrogen bonding. Dielectric relaxation studies taken at five distinct molar ratios identified significant dielectric properties such as ε′, ε″, ε0, and ε∞. The PA with FP, CP, BP, and IP molecules has potential antiviral and antioxidant benefits for carbonic anhydrase, with favorable drug-like features and diverse biological benefits. Pharmacological effects were forecasted using the PASS server, and these molecules exhibited favorable pharmacokinetic properties.

At 308 K, using a 9.37 GHz dielectric relaxation setup, dielectric investigations of H-bonded formations of Acrylamide and Acetanilide with 4-bromophenol, 4-chlorophenol, 4-iodophenol and 4-fluorophenol in benzene were performed. Various parameters of dielectric like (ε׳), (ε״), (ε0) and (ε∞) have been tested. The group rotation relaxation time τ(2) is a function of the steric interactions of the proton donor, while the significance of Higasi et al single frequency equation used for few relaxation times τ(1) is creates towards a role of the hydrogen bonding power of the phenolic hydrogen. The fact that the relaxation time and molar free energy activation of the 1:1 molar ratio are bigger than those of additional superior molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirms the presence of a 1:1 complex structure among the considered structures, as well as a complex formation in the middle of the -OH group of phenols and the C=O group of amides

Valeramide and halogenated phenol in solvent benzene have been studied using DFT. Dielectric relaxation studies have also been undertaken. The wave functional characteristics like reduced density gradient (RDG), electron localization function (ELF), localized orbital locator (LOL) are also evaluated. It has been found that the computed FMO energies accurately depict the characteristics of electron excitation which provide an explanation for the charge transfer. MEP analysis is done to identify electrophilic and nucleophilic sites. The theoretical analysis of the UV-Visible spectrum using the TD-DFT method in solution and the computational investigation of spectroscopic wavenumbers was also carried out (IR, Raman). Thermodynamic properties of title compound at different temperatures was carried out. Various dielectric parameters, like the dielectric constant
ε′, the dielectric loss ε″ at microwave frequency, the static dielectric constant ε0 and the dielectric constant ε∞ at optical frequency, were measured across five distinct molar ratios (i.e. 1:3, 1:2, 1:1, 2:1 and 3:1). While the relaxation time τ2 for group rotation is utilized to identify the steric interaction of the proton donor, Higasi’s single-frequency equation is proven to measure multiple relaxation time τ1 to determine the intensity of hydrogen bonding. At a 1:1 (molar ratio) , the values of relaxation time were found to be high. Molecular docking was done in a supplementary effort to support intermolecular interactions.

In the present work, DFT has been used to explore the structural, electronic, charge transfer and molecular interactions between valeramide and halogenated phenol in solvent benzene and Dielectric relaxation studies have also been used. The optimized geometrical parameters, wavefunctional characteristics like a reduced density gradient, chemical bonds and the electron localization function are reported. It has been discovered that the HOMO and LUMO computed energies accurately depict the characteristics of electron excitation. MEP analysis is used to identify electrophilic and nucleophilic sites. The analysis of the UV–visible spectrum using the TD-DFT method with solutions and the computational investigation of spectroscopic wavenumbers (IR, Raman). The study of natural bond orbitals is carried out to provide an explanation for the charge transfer and stabilization energy resulting from current intra- or intermolecular interactions. Dipole moments of the pure liquids are calculated from the dielectric data using Higasi’s method and compared with the literature results. Various dielectric parameters are given, including the dielectric constant ε′, the dielectric loss ε′′ at microwave frequency, the static dielectric constant ε0 and the dielectric constant ε∞ at optical frequency. The different parameters of dielectric, relaxation time (τ0) and the dipole moment (μ) has been evaluated using the single-frequency concentration Higasi’s method. The fact that the relaxation time of the 1:1 M ratio are greater than those of other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirms the presence of a 1:1 complex structure between the studied systems, as well as a complex formation between the free hydroxyl group of phenols and the carbonyl group of amide.

his work uses a DFT-based method to compute the molecule's reduction and oxidation potentials to determine electronic association and provides high accuracy results when comparing the electrochemical stability in an electrolyte's with experimental data. The sodium electrolytes were ordered based on the determined electrochemical potentials of the PF-6 anion and Na+ cation interactions with carbonates. Since EC and EMC are more dominating than DMC and DEC according to the data, the solvent solvation model is represented for further investigations as a mix combination. Following research, we get comparable sodium-based electrolytes with similar reactivity that are similar in activity to sodium hexafluorophosphate (NaPF6). Often, variables including free energy, chemical potential, frontier molecular orbitals, molecular electrostatic potential (MEP), hardness, softness, electronegativity and electrophilicity score are used to illustrate the relationship between the stability, redox potential, chemical reactivity and corrosion inhibition of electrolyte analogues. The good solubility in carbonates and chemically active sodium-based electrolytes has been discussed. Using VASP, the optical data of NaPF6 was investigated and band structure and DOS analysis were used to identify and correlate the experimental band gap values. The appropriate delineation of the performance of quantum chemistry simulations to investigate the electronic characteristics, as well as their synthesis scheme and FT-IR characterization of a few electrolyte.

Dielectric investigations of hydrogen bonded complexes of Enanthamide and Valeramide with 4-bromophenol, 4-chlorophenol, 4-iodophenol and 4-fluorophenol in benzene were done at 303K, using a J-band (7.22GHz) microwave bench and dielectric relaxation setup. The permittivity of amides
with halogenated phenol binary mixtures was measured in the microwave frequency range at temperatures ranging from 298K to 323K. At microwave frequencies; dielectric relaxation of ternary mixes of polar liquids in nonpolar fluids has been explored. Such investigations give useful information about the intermolecular and intramolecular interactions of solutes and solvent molecules. The dipole meter had a measurement frequency of 2MHz. The different parameters of dielectric, relaxation time (τ0 ) and the dipole moment (μ) has been evaluated using the single frequency concentration Higasi approach. The fact that the relaxation time and molar free energy activation of the 1:1 molar ratio are greater than those of other higher molar ratios(i.e. 3:1, 2:1, 1:2, 1:3) confirms the presence of a 1:1 complex structure between the studied systems, as well as a complex formation between the free hydroxyl group of phenols and the carbonyl group of amides. The dielectric relaxation energy parameters(ΔFε, ΔHε and ΔSε) of amides with halogenated phenols in benzene have been computed and compared with the related viscosity parameters. A comparison of these two sets of characteristics reveals that dielectric relaxation, like viscous flow, may be thought of as rate process.

In the experiment and dielectric relaxation setup at 303 K, X-band (9.34 GHz) and J-band (7.22 GHz) microwave benches were employed. In benzene, dielectric experiments were done on hydrogen-bonded complexes of Heptanamide and Pentanamide with 4-bromophenol, 4-chlorophenol, 4-iodophenol, and 4-fluorophenol. Microwave dielectric spectra for binary mixtures of alkanamides with Halogenated phenols have been determined over the frequency range of 10 MHz to 20 GHz at 303 K. Dielectric properties such as (ε׳), (ε''), (ε0) and (ε∞) have been investigated. The geometries are optimized at B3LYP with 6-311G++ basis set. Dipole moments of the binary mixtures are calculated from the dielectric data using Higasi’s method and compared with the theoretical results. The relaxation periods (τ0) for ternary liquid combinations were measured using Higasi's approach. According to the ternary data, the relaxation time is highest for 1:1 complexes. According to the system under examination, the relaxation time value increases as the concentration of solute increases. For various ternary mixes and molecular conformations of these systems, the relaxation periods (τ0) of the two bands are compared. The dielectric relaxation energy parameters of thermodynamics (ΔFε, ΔHε, ΔSε) of amides with halogenated phenols in benzene were calculated and compared to the associated viscosity parameters.

At 303 K, X-band (9.34 GHz) and J-band (7.22 GHz) Microwave benches were used in the experiment and dielectric relaxation setup, dielectric studies of hydrogen bonded complexes of Hexanamide and Octanamide with 4-bromophenol, 4-chlorophenol, 4-iodophenol and 4-fluorophenol in benzene were performed. Various parameters of dielectric like (ε׳), (ε), (ε0) and (ε�) have been carried out. Higasi's approach was used to measure the relaxation times (�0) for ternary liquid combination. The relaxation time is shown to be greatest for 1:1 complexes based on the ternary data. Our findings also show that the molar free energy of activation for viscous flow (�Fη) is bigger than the free energy activation for relaxation time (�F�). The system under investigation indicates that the relaxation time value increases as the concentration of solute increases. The relaxation times (�0) of the two bands (X-Band and J-Band) for various ternary mixtures molecular conformations of these systems are compared.

At 308 K, using a 9.37 GHz dielectric relaxation setup, dielectric studies of hydrogen bonded complexes of benzamide and acetamide with 4-fluorophenol, 4-bromophenol, 4-chlorophenol, and 4-iodophenol in benzene were performed. Various dielectric parameters (such as ϵ′ , ϵ′′ , ϵ0, ϵ∞) were tested. The steric interactions of the proton donor determined the group rotation relaxation time τ(2), whereas the significance of the single frequency method of Higasi et al. for multiple relaxation time τ(1) was determined by the hydrogen bonding power of the phenolic hydrogen. The presence of a 1:1 complex system between the prepared samples, as well as a charge transfer between the free hydroxyl group of phenols and the carbonyl group of amides was confirmed by the fact that the relaxation time and molar free energy activation of the 1:1 molar ratio were greater than some other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3).

The dielectric relaxation of acetates (methyl acetate, ethyl acetate and butyl acetate) with phenol derivates (p-chlorophenol,p-iodophenol and p-nitrophenol) has been measured at 9.37 GHz using microwave Frequency in dilute solution of carbon tetrachloride at 308K. Different dielectric parameters like dielectric constant (ε׳), dielectric loss factor (ε״) at Microwave frequency, static dielectric constant (ε0) and dielectric constant at infinite dilution (ε∞) at optical frequency have been determined. From the measured dielectric data, the relaxation time () calculated using Higasi method and activation energies (∆F and ∆Fη) have been determined. The relaxation time and molar free energy activation of 1:1 molar ratio is greater than other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirm that the existence of most likely 1:1 complex formation between the studied systems and also complex formation formed between free hydroxyl group of phenol and carbonyl group of acetate.

The dielectric relaxation of Glycols (ethylene glycol, diethylene glycol and triethylene glycol) with Acrylamide in dilute solution of Benzene and 1,4-diaxone is measured at 9.37 GHz using Frequency domain (X-band) technique. Different dielectric parameters like dielectric constant (ε׳), dielectric loss factor (ε״) at Microwave frequency, static dielectric constant (ε0) and dielectric constant at infinite dilution (ε∞) at optical frequency have been determined. From the measured dielectric data, the relaxation time () calculated using Higasi method and activation energies (∆F and ∆Fη) have been determined. The relaxation time and molar free energy activation of 1:1 molar ratio is greater than other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirm that the existence of most likely 1:1 complex formation between the studied systems and also complex formation formed between free hydroxyl group of glycols and carbonyl group of amide.

Dielectric relaxation measurements on alkyl methacrylates (methyl methacrylate, ethyl methacrylate and butylmethacrylate) with phenols (p-cresol, pchlorophenol, 2, 4-dichlorophenol and p-bromophenol) have been studied at microwave frequency 9.37 GHz in dilute solution of carbon tetrachloride at 308K. Different dielectric parameters like dielectric constant (ε׳) and dielectric loss (ε״) at microwave frequency, static dielectric constant(ε0) and dielectric constant (ε�) at optical frequency have been determined. The relaxation time and activation energy have been determined using the measured dielectric data. The results show a linear dependence of relaxation time on alkyl chain length of acrylic esters and acidity ofphenols and also on the nature of the solvent. Comparative study of free energy of activation for the dielectric relaxation and viscous flow suggest the fact that the process of viscous flow involves greater inference by neighboring than does dielectric relaxation, as the latter takes place by rotation only whereas the viscous flow involves both the rotational and translational forms of motion. The validity of the single frequency equation of Higasi et al. for multiple relaxation time(1) is found to be function of the hydrogen bonding strength of phenolic hydrogen whereas the group rotation relaxation time �(2) is a function of the steric interaction of proton donor. The relaxation time is �(0) maximum at 50:50 mol% ratio.

Dielectric studies of H-bonded complexes of acetamide and formamide with 4-aminophenol, 4-bromophenol, 4-
chlorophenol and 4-nitrophenol in benzene have been made at 308 K using 9.37 GHz dielectric relaxation set up.
Various dielectric parameters like dielectric constant (ε ׳), dielectric loss factor (ε ״) at Microwave frequency, static
dielectric constant (ε0) and dielectric constant at infinite dilution (ε�) at optical frequency have been determined. The
validity of the single frequency equation of Higasi et al. for multiple relaxation time �(1) is found to be function of the
hydrogen bonding strength of the phenolic hydrogen, whereas the group rotation relaxation time �(2) is a function of the
steric interactions of the proton donor. The relaxation time and molar free energy activation of 1:1 molar ratio is greater
than other higher molar ratios (i.e. 3:1, 2:1, 1:2, 1:3) confirm that the existence of most likely 1:1 complex formation
between the studied systems and also complex formation formed between free hydroxyl group of phenols and carbonyl
group of amide.

The dielectric relaxation studies have been carried out on the ternary mixture of aniline with 2-alkoxyethanols (2-methoxyethanol, 2-ethoxyethanol and 2-butoxyethanol) in the dilute solution of non polar solvents benzene, CCl�, 1,4�dioxane and toluene. The solutions were prepared for various molar ratios (1:3, 1:2, 1:1, 2:1 and 3:1) over the frequency at 9.43GHz in room temperature by using X-Band microwave technique were studied. The dielectric parameters like (ε0) , (ε׳), (ε״)
and are calculated. In addition, the dielectric relaxation times 12 and 0 have been calculated by employing Higasi�s method and activation energies f and f have been determined using dielectric data. The most likely association between hydroxyl groups of 2-alkoxyethanols with the amino group of aniline was studied. The results showed that the interaction of the order: 2-butoxyethanol >2-ethoxyethanol >2-methoxyethanol and play an important role in determination of the strength of hydrogen bond.