Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole.

Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial and systemic fungal infections. The molecular structure, fundamental vibrational wavenumber and intensity of the vibrational bands are interpreted, aided by density functional theory method. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The vibrational analysis of the title compound has been carried out using FT-IR and FT-Raman spectra. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The present investigation is extended to calculate the HOMO-LUMO energy gap, polarizability, Mulliken charges and thermodynamical properties of fluconazole at different temperature. The calculated HOMO-LUMO energy gap shows that the charge transfer occurs within the molecule. The frontier orbital and molecular electrostatic potential surface studies have been employed to understand the active sites of fluconazole. Nonlinear optical properties related to polarizability and hyperpolarizability are also discussed. The absorption characteristics and solvent analysis of fluconazole have been made using UV-Vis spectroscopic method.

Synthesis, FTIR, UV-Vis and Photoluminescence characterizations of triethanolamine passivated CdO nanostructures.

In this study, triethanolamine (TEOA) capped CdO nanostructures had been synthesized by wet chemical method annealed at 648K were reported. The structural, morphological and optical properties of the samples were studied by X-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM) with energy dispersive spectra (EDS) analysis, Fourier transform infrared (FTIR) spectroscopy, UV-Vis spectroscopy and Photoluminescence (PL) techniques. The XRD spectrum showed that all the samples were cubic in structure. The presence of functional groups and chemical bonding had been confirmed by FTIR. UV-Vis measurements showed decreased band gap energy for TEOA capped CdO, when compared with uncapped CdO. The PL spectra of the CdO systems showed the red emission.

Vibrational spectra and normal coordinate analysis of diazepam, phenytoin and phenobarbitone.

Vibrational spectroscopy is an important tool for the structural investigation of the organic molecules. In the present investigation, a normal coordinate analysis has been carried out on some anti-epileptic drugs, viz. diazepam, phenytoin and phenobarbitone. Diazepam is a derivative of benzodiazepine, phenytoin is a derivative of hydanation and pheonobarbitone is a barbiturate. The infrared spectra of the compounds are recorded in the region 4000-400 cm(-1) and Raman spectra are recorded in the region 3500-50 cm(-1). From the structural point of view, diazepam, phenytoin and phenobarbitone have been assumed to C(s) point group. A systematic set of symmetry coordinates has been constructed for these compounds and Wilson's FG matrix method has been applied for the normal coordinate analysis using general quadratic valance force field. The potential energy distribution is also calculated to check the vibrational band assignments.