Solvent effect on the vibrational spectra of Carvedilol

Ferenc Billes, Hajnalka Pataki, Ozan Unsalan, Hans Mikosch, Balázs Vajna, György Marosi

Research output: Contribution to journalArticle

8 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)148-164
Number of pages17
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume95
DOIs
Publication statusPublished - Sep 1 2012

Keywords

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

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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