Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy-trans-stilbenes and their hydrolytic equilibria.
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.
Molnár
Viktor
V
Department of Physical Chemistry and Material Sciences, Budapest University of Technology and Economics, H-1521 Budapest, Budafoki út 8, Hungary. viktormolnr@gmail.com
Billes
Ferenc
F
Tyihák
Erno
E
Mikosch
Hans
H
D000447:Aldehydes / Q000737:chemistry; D003198:Computer Simulation; D006900:Hydroxylation; D008958:Models, Molecular; D015394:Molecular Structure; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013267:Stilbenes / Q000737:chemistry*; D013816:Thermodynamics; D014732:Vibration; D014867:Water / Q000737:chemistry*
D000447:Aldehydes; D013267:Stilbenes; D014867:Water