Solvent effect on the vibrational spectra of Carvedilol

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.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Solvent effect on Carvedilol was studied since it acts as medicine in aqueous solution. ► Two isolated ring systems are connected in it with a polar chain. ► The solvents affected on structure, charge distribution and vibrational frequencies. ► Characters of vibrational modes showed strong the solvent effects.