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

Volumn 69, Issue 2, 2008, Pages 542-558

  Molnár, Viktor ^a   Billes, Ferenc ^a,c   Tyihák, Erno ^b   Mikosch, Hans ^c  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^c VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

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

Indexed keywords

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY; THERMODYNAMIC PROPERTIES; VIBRATIONAL SPECTRA;

METHOXY- AND FORMYL-DIHYDROXY-TRANS-STILBENES; NORMAL COORDINATE ANALYSIS; OPTIMIZED STRUCTURES; RESVERATROL; SIMULATED VIBRATIONAL SPECTRA; THERMODYNAMIC EQUILIBRIA;

AROMATIC COMPOUNDS;

ALDEHYDE; STILBENE DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROXYLATION; INFRARED SPECTROPHOTOMETRY; METHODOLOGY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

ALDEHYDES; COMPUTER SIMULATION; HYDROXYLATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; STILBENES; THERMODYNAMICS; VIBRATION; WATER;

EID: 38749152104     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.05.002     Document Type: Article

References (29)

1. Billes F., Mohammed-Ziegler I., Mikosch H., and Holmgren A. J. Phys. Chem. A 106 (2002) 6232
2. Renaud S., and de Lorgeril M. Lancet 339 (1992) 1523
3. Langcake P., and Pryce J. Physiol. Plant Pathol. 9 (1976) 77
4. Jang M., Cai L., Udeani G.O., Slowing K.V., Thomas C.F., Beecher C.W., Fong H.H., Farnsworth N.R., Kinghorn A.D., Mehta R.G., Moon R.C., and Pezzuto J.M. Science 275 (1997) 218
5. Aggarwal B.B., Bhardwaj A., Aggarwal R.S., Seeram N.P., Sihshodia S., and Takada Y. Anticancer Res. 24 (2004) 2783
6. Tyihák E., Albert Zs.L., Németh I., Kátay Gy., Király-Véghely Zs., and Szende B. Acta Biol. Hung. 49 (1998) 225
7. Tyihak E., Kátay Gy., Király-Véghely Zs., Németh Zs.I., Albert L., and Szende B. Acta Hort. 597 (2003) 159
8. Del Nero, and De Melo C.P. Opt. Mater. 21 (2003) 455
9. Del Nero, and De Melo C.P. Int. J. Quant. Chem. 95 (2003) 213
10. Cao H., Pan X., Li C., Zhou C., Deng F., and Li T. Bioorg. Med. Chem. Lett. 130 (2003) 1869
11. Caruso F., Tanski J., Villegas-Estrada A., and Rossi M. J. Agric. Food Chem. 52 24 (2004) 7279
12. Edelmann A., Diewok J., Schuster K.C., and Lendl B. J. Agric. Food Chem. 49 (2001) 1139
13. Scanlan J.D., Bernhardson D., and Smith J.M. Resonance Raman and computational study of resveratrol and related stilbene derivatives. Proceedings of the 227th ACS National Meeting. Anaheim, CA (2004)
14. Lin C.-H., and Chen Y.-H. Electrophoresis 22 (2001) 2574
15. Dominguez C., Guillén D.A., and Barroso C.G. J. Chromatogr. A 918 (2001) 303
16. Király-Véghely Zs., Tyihák E., Albert L., Németh Zs.I., and Kátay Gy. Acta Biol. Hung. 49 (1998) 281
17. Gambelli L., and Santaroni G.P. J. Food Comp. Anal. 17 (2004) 613
18. Rudolf L.L., Resurreccion A.V.A., Saalia F.K., and Phillips R.D. Food Chem. 89 (2005) 623
19. Arenas J.F., Tocón I.L., Otero J.C., and Marcos J.I. J. Phys. Chem. 99 (1995) 11392
20. Choi Ch.H., and Kertesz M. J. Phys. Chem. 101 (1997) 3823
21. Baranović G., Meić Z., and Maulitz A.H. Spectrochim. Acta A 54 (1998) 1017
22. Andreev G.N., Korte E.H., Jordanov B.N., and Schrader B. J. Mol. Struct. 408/409 (1997) 305
23. Hrenar T., Mitrić R., Meić Z., Meier H., and Stalmach U. J. Mol. Struct. 661-662 (2003) 33
24. Billes F., Mohammed-Ziegler I., Mikosch H., and Tyihák E. Spectrochim. Acta A 68 (2007) 669
25. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
26. Becke A.D. J. Chem. Phys. 98 (1993) 5648
27. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
28. Reed A.E., Weinhold F.J., and Curtiss L.A. Chem. Rev. 88 (1988) 899
29. Kerem Z., Regev-Shoshani G., Flaishman M.A., and Sivan L. J. Nat. Prod. 66 (2003) 1270