J. Joseph Prince

Electronic [UV–Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR–mass spectroscopic analysis of terephthalic acid using quantum Gaussian calculations

In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were assigned according to their distinctiveness region. The hybrid computational calculations were carried out for calculating geometrical and vibrational parameters by DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The molecular mass spectral data related to base molecule and substitutional group of the compound was analyzed. The modification of the chemical property by the reaction mechanism of the injection of dicarboxylic group in the base molecule was investigated. The (13)C and (1)H NMR spectra were simulated by using the gauge independent atomic orbital (GIAO) method and the absolute chemical shifts related to TMS were compared with experimental spectra. The study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by hybrid Gaussian calculation methods. The orbital energies of different levels of HOMO and LUMO were calculated and the molecular orbital lobe overlapping showed the inter charge transformation between the base molecule and ligand group. From the frontier molecular orbitals (FMO), the possibility of electrophilic and nucleophilic hit also analyzed. The NLO activity of the title compound related to Polarizability and hyperpolarizability were also discussed. The present molecule was fragmented with respect to atomic mass and the mass variation depends on the substitutions have also been studied.

Effects of annealing temperature on structural, optical, and electrical properties of antimony-doped tin oxide thin films

Antimony-doped tin oxide (ATO) films, approximately 320 nm in thickness, have been prepared by electron beam evaporation onto glass substrates. The films were annealed at temperatures between 400°C and 550°C in air and their structure and surface morphologies were observed by X-ray diffraction (XRD) and atomic force microscopy (AFM) after the different annealing treatments. XRD patterns of the ATO thin films as-deposited and annealed at 400°C showed that they were amorphous, but annealing beyond 400°C caused the films to become polycrystalline with tetragonal structure and orientated in the (1 1 0) direction. The grain size in the annealed films, obtained from the XRD analysis, was in the range 146–256 Å and this increased with the annealing temperature. The dislocation density, cell volume and strain were found to decrease gradually with increasing annealing temperature. Photoluminescence spectra revealed an intensive blue/violet peak at 420 nm, which increased gradually in height with annealing. It is suggested that an increase in the population of Sb+5 ions might be the reason for the enhancement of the blue/violet emission. The optical properties of the films were also investigated in the UV-visible-NIR region (300–1000 nm). The optical constants, namely the refractive index n and the extinction coefficient k in the visible region were calculated. The optical energy band gap, as determined by the dependence of the absorption coefficient on the photon energy at short wavelengths, was found to increase from 3.59 to 3.76 eV with annealing temperature.

Vibrational spectroscopic (FT-IR, FT-Raman) investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational (HF and DFT) analysis

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the (2,4,5-Trichlorophenoxy) Acetic acid are recorded. The observed fundamental frequencies (IR and Raman) are assigned according to their distinctiveness region. The hybrid computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results are tabulated. The impact of the presence of tri-chlorine atoms in phenyl structure of the compound is investigated. The vibrational sequence pattern of the molecule related to CH2COOH is analyzed. Moreover, (13)C NMR and (1)H NMR are calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra are simulated and the chemical shifts related to TMS are compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The Kubo gap of the present compound is calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand group. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability are also discussed.

Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations.

In the present research work, the FT-IR, FT-Raman and (13)C and (1)H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, (13)C NMR and (1)H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

Influence of molar concentration on triethanolamine (TEA) added tin sulfide (SnS) thin films by SILAR method

In the present work, thin films of Tin Sulphide (SnS) with TEA are deposited on glass substrate at room temperature by successive ionic layer adsorption and reaction method for solar cell application. The structural, topographical, morphalogical and optical properties of triethanolamine doped tin sulphide thin films are analyzed by X-ray diffraction, SEM, AFM, FTIR and UV–Vis analysis. The X-ray diffraction studies confirm that the deposited SnS films are amorphous and polycrystalline structure. From the SEM micrographs, it is clear that the film possesses almost smooth surface although some particles have distributed on the film because of the increasing concentration. The AFM image indicates that these coatings cover the surface of the substrate completely. A well ordered stair case structure of the SnS thin films are spread over the surface. Various functional groups present in the developed thin film are investigated by FT-IR analysis. The band gap energy decreases with increase in molar concentration as observed by UV–Vis studies and also it shows that the band gap decreases with the increasing particle size.