title: Simulated vibrational spectra of aflatoxins and their demethylated products and the estimation of the energies of the demethylation reactions.
abstract: The structure of four natural mycotoxins, the aflatoxin B1, B2, G1 and G2 and their demethylated products were optimized with quantum chemical method. The energies and the thermodynamic functions of the molecules were calculated and applied to calculation of the reaction energies of the demethylations. Further results of the calculations are the vibrational force constants, the infrared spectra of the molecules and the assignments of the spectral bands.
authors.affiliation: Department of Physical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Budafoki út 8., Hungary. fbilles@mail.bme.hu
authors.forename: Ferenc
authors.initials: F
authors.lastname: Billes
authors.forename: Agnes M
authors.initials: AM
authors.lastname: Móricz
authors.forename: Erno
authors.initials: E
authors.lastname: Tyihák
authors.forename: Hans
authors.initials: H
authors.lastname: Mikosch
mesh_terms: D000348:Aflatoxins / Q000737:chemistry*; D008745:Methylation; D013057:Spectrum Analysis; D013816:Thermodynamics
chemical_list: D000348:Aflatoxins