Simulated vibrational spectra of aflatoxins and their demethylated products and the estimation of the energies of the demethylation reactions

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 64, Issue 3, 2006, Pages 600-622

  Billes, Ferenc ^a,d   Móricz, Ágnes M ^b   Tyihák, Erno ^c   Mikosch, Hans ^d  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^d Institute for Chemical Technologies and Analytics   (Austria)

Author keywords

Aflatoxin; Demethylation; Formaldehyde; Methanol; Optimized structure; Quantum chemistry; Reaction energy; Vibrational spectra

Indexed keywords

AFLATOXIN; DEMETHYLATION; OPTIMIZED STRUCTURE; QUANTUM CHEMISTRY;

FORMALDEHYDE; METHANOL; QUANTUM THEORY; REACTION KINETICS; SPECTROSCOPIC ANALYSIS; THERMODYNAMICS;

TOXIC MATERIALS;

AFLATOXIN;

ARTICLE; CHEMISTRY; METHYLATION; SPECTROSCOPY; THERMODYNAMICS;

AFLATOXINS; METHYLATION; SPECTRUM ANALYSIS; THERMODYNAMICS;

EID: 33646489153     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.07.063     Document Type: Article

References (13)

1. McLean M., and Dutton M.F. Pharm. Ther. 65 (1995) 163
2. Domngang F., and Emerole G. Biochem. Pharmacol. 31 (1982) 2327
3. Móricz A., H.-Otta K., Ott P., and Tyihák E. J. Planar Chromatogr. 16 (2003) 417
4. Tyihák E., Trézl L., and Szende B. Ann. N.Y. Acad. Sci. 851 (1998) 259
5. R. Krska, G. Kos, H. Lohninger, www.ifa-tulln.ac.at.
6. Gordon S.H., Schudy R.B., Wheeler B.C., Wicklow D.T., and Greene R.V. Int. J. Food Microbiol. 35 (1997) 179
7. Kos G., Lohninger H., and Krska R. Anal. Chem. 75 (2003) 1211
8. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, Revision A. 7 (1998), Gaussian, Inc., Pittsburgh, PA
9. Billes F., and Mohammed-Ziegler I. Supramol. Chem. 14 (2002) 451
10. H. Endrédi, F. Billes, M. Toşa, C. Majdik, F.D. Irimie, Spectrochim. Acta A, in press.
11. Trézl L., and Pipek J. J. Mol. Struct. (Theochem.) 170 (1988) 213
12. Tyihák E., Rozsnyay S., Sárdi E., Gullner G., Trézl L., and Gáborjányi R. Acta Biol. Hung. 45 (1994) 3
13. Wentworth Jr. P., McDunn J.E., Wentworth A.D., Takeuchi C., Nieva J., Jones T., Bautista C., Ruedi J.M., Gutierrez A., Janda K.D., Babior B.M., and Eschenmoser A. Science 298 (2002) 2195