Solvent effect on the vibrational spectra of Carvedilol
Makaleler > Tam Makale · 2012
Yazarlar: Ferenc BİLLES, Hajnalka Pataki, Ozan ÜNSALAN, Hans MİKOSCH, Balazs VAJNA, Gyoergy Marosi
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2012, cilt 95, ss 148-164
DOI: 10.1016/j.saa.2012.04.029
Özet
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, vibrational frequencies and force constants. The same calculations were done for the molecule in DMSO and aqueous solutions applying the PCM method. The calculated force constants were scaled to the experimentally observed solid state frequencies. The characters of the vibrational modes were determined by their potential energy distributions. Solvent effects on the molecular properties were interpreted. Based on these results vibrational spectra were simulated. (C) 2012 Elsevier B.V. All rights reserved.