Vibrational spectra of acid and alkaline glycine salts

Theoretical and Experimental Studies of Vibrational Spectra of Nicotinic Acid

Raman and FTIR spectra of nicotinic acid have been analysed using ab-initio and DFT calculations. Four stable structures were found for nicotinic acid, the structures differ in orientation of COOH with respect to the nitrogen atom. The optimized geometries, harmonic vibrational wave number, structural parameters and intensities of the nicotinic acid have been calculated using MP2/6-311++G(d,p),...

Anharmonic midinfrared vibrational spectra of benzoic acid monomer and dimer.

Anharmonic vibrational calculations for the benzoic acid monomer and dimer in the mid-IR regime (500-1800 cm(-1)) are reported. Harmonic frequencies and intensities are obtained at the DFT/B3LYP level of theory employing D95(d,p) and cc-pVTZ basis sets. Anharmonic corrections obtained from standard perturbation theory lead to redshifts of 1%-3%. In almost all cases, the resulting frequencies de...

Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin

Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...

AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

Electronic Spectra of Chevreul’s Salts