F. Billes, H. Mikosch et al.:
"Solvent effect on the vibrational spectra of Carvedilol";
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 95 (2012), S. 148 - 164.

Kurzfassung englisch:
Carvedilol 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 DMSO and aqueous solutions of the molecule applying 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.

Carvedilol, Molecular geometry, Vibrational spectra, Solvent effect, Quantum chemistry

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