[Zurück]

V. Molnár, F. Billes, E. Tyihák, H. Mikosch:
"Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy-trans-stilbenes and their hydrolytic equilibria";
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 69 (2008), S. 542 - 558.

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 simulatation of some of their properties. Their optimised structures and charge distributions were computed. Based on the calculated vibrational force constants and optimised molecular structure infrared and Raman spectra were calculated. The characters symmetry 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.

methoxy- and formyl-dihydroxy-trans-stilbenes; resveratrol; DFT calculations; optimised structure; vibrational spectra; normal coordinate analysis; thermodynamic equlibria

http://dx.doi.org/10.1016/j.saa.2007.05.002

http://publik.tuwien.ac.at/files/pub-tch_8442.pdf