Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy-trans-stilbenes and their hydrolytic equilibria

Viktor Molnár, Ferenc Billes, Erno Tyihák, Hans Mikosch

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Compounds formed by exchanging one of the resveratrol hydroxy groups to methoxy or formyl groups are biologically important. Quantum chemical DFT calculations were applied for the simulation of some of their properties. Their optimized structures and charge distributions were computed. Based on the calculated vibrational force constants and optimized molecular structure infrared and Raman spectra were calculated. The characteristics of the vibrational modes were determined by normal coordinate analysis. Applying the calculated thermodynamic functions also for resveratrol, methanol, formaldehyde and water, thermodynamic equilibria were calculated for the equilibria between resveratrol and its methyl and formyl substituted derivatives, respectively.

Original languageEnglish
Pages (from-to)542-558
Number of pages17
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume69
Issue number2
DOIs
Publication statusPublished - Feb 1 2008

Keywords

  • DFT calculations
  • Methoxy- and formyl-dihydroxy-trans-stilbenes
  • Normal coordinate analysis
  • Optimized structure
  • Resveratrol
  • Simulated vibrational spectra
  • Thermodynamic equilibria

ASJC Scopus subject areas

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

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