title: Solvent effect on the vibrational spectra of Carvedilol.
abstract: 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.
authors.affiliation: Department of Physical Chemistry and Material Science, Budapest University of Technology and Economics, H-1521 Budapest, Budafokiút 8, Hungary. fbilles@mail.bme.hu
authors.forename: Ferenc
authors.initials: F
authors.lastname: Billes
authors.forename: Hajnalka
authors.initials: H
authors.lastname: Pataki
authors.forename: Ozan
authors.initials: O
authors.lastname: Unsalan
authors.forename: Hans
authors.initials: H
authors.lastname: Mikosch
authors.forename: Balázs
authors.initials: B
authors.lastname: Vajna
authors.forename: György
authors.initials: G
authors.lastname: Marosi
mesh_terms: D002227:Carbazoles / Q000737:chemistry*; D000077261:Carvedilol; D003198:Computer Simulation; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D007700:Kinetics; D008968:Molecular Conformation; D011412:Propanolamines / Q000737:chemistry*; D012996:Solutions; D012997:Solvents / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002227:Carbazoles; D011412:Propanolamines; D012996:Solutions; D012997:Solvents; D000077261:Carvedilol; D004121:Dimethyl Sulfoxide