Publications in Scientific Journals:
F. Billes, Á. Móricz, E. Tyihák, H. Mikosch:
"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,
64
(2006),
600
- 622.
English 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.
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1016/j.saa.2005.07.063
Electronic version of the publication:
http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6VNG-4J2M717-6&_coverDate=06%2F30%2F2006&_alid=520882943&_rdoc=1&_fmt=&_orig=search&_qd=1&_cdi=6178&_sort=d&view=c&_acct=C000007978&_version=1&_urlVersion=0&_userid=103677&md5=914403212b6c395beb611
Created from the Publication Database of the Vienna University of Technology.