Carvedilol (CRV) is an important medicament for heart arrhythmia. The aim of this work was the interpretation of its vibrational spectra with consideration on the solvent effect. Infrared and Raman spectra were recorded in solid state as well in solution. The experimental spectra were evaluated using DFT quantum chemical calculations computing the optimized structure, atomic net charges, vibrat...

Chlorophyll a (Chl-a) is at the heart of solar energy capture and conversion in plants. Because of this, Chl-a has been the subject of innumerable studies. Recently, we have been able to use quantum mechanical methods to calculate the vibrational properties of neutral and oxidized Chl-a in the gas phase [Wang, R.; Parameswaran, S.; Hastings, G. Vib. Spectrosc. 2007, 44, 357-368]. The calculated...

The vibrational dynamics of oligomers of thiophene is treated theoretically and the experimental infrared and Raman spectra are studied with the main purpose to derive information for the interpretation of the spectra of polythiophene. The optimized geometries and the vibrational force field are calculated for the oligomers Th, (n = 1, 2, 3,4, and 6) and the parameters are used for PTh. For PTh...

The far-infrared vibrational spectra for charged vanadium clusters with sizes of 3-15 atoms have been measured using infrared multiple photon dissociation of Vn+Ar-->Vn(+)+Ar. Using density-functional theory calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and metastable geometries of such clusters. Comparison of the calculated vibrational...

IR and Raman spectra of 2-Ethyl-3-hydroxy-4-pyrone were recorded and analyzed. The vibrational wavenumbers were computed using B3LYP/6-31G* basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained experimentally.

Cyclic nitramine hexahydro-1,3,5-trinitro-s-triazine (RDX), is an important energetic ingredient for propellants and explosives. To understand RDX explosive nature, the molecular structure needs to be examined in detail. Solid state RDX exist as three polymorphs: α, β and γ. The α-form is the stable polymorph at room temperature with Cs symmetry, β-polymorph has a molecular symmetry of C3v and ...