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A theoretical study on vomitoxin and its tautomers
Date
2009-04-15
Author
Türker, Burhan Lemi
Guemues, Selcuk
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In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31 G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V-4 has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V-2 possess the deepest and the highest lying HOMO levels, respectively. Hence, V-2 is to be more susceptible to oxidations than the others. On the other hand, V-5(S) and vomitoxin have the lowest and the next lowest LUMO energies, respectively. Whereas, V-1 and V-2 possess quite highly lying (within the group) LUMO energy levels which result in comparatively unfavorable reduction potentials. Some important geometrical and physicochemical properties and the calculated IR spectra of the systems have also been reported in the study.
Subject Keywords
Environmental Engineering
,
Waste Management and Disposal
,
Pollution
,
Health, Toxicology and Mutagenesis
,
Environmental Chemistry
URI
https://hdl.handle.net/11511/57308
Journal
JOURNAL OF HAZARDOUS MATERIALS
DOI
https://doi.org/10.1016/j.jhazmat.2008.06.087
Collections
Department of Chemistry, Article
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B. L. Türker and S. Guemues, “A theoretical study on vomitoxin and its tautomers,”
JOURNAL OF HAZARDOUS MATERIALS
, pp. 285–294, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57308.