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Quantum chemical treatment of nivalenol and its tautomers
Date
2008-05-01
Author
Türker, Burhan Lemi
Gumus, Selcuk
Metadata
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Nivalenol, a highly poisonous mycotoxin, and its possible tautomers have been considered theoretically by RHF/6-31G/d,p) and B3LYP/6-31G(d,p) calculations together with a semi-empirical PM3 method. The calculations revealed that some of the tautomers are more stable and exothermic than nivalenol. The calculated IR spectra as well as some geometrical and physicochemical properties of the structures considered have been presented.
Subject Keywords
Environmental Engineering
,
Waste Management and Disposal
,
Pollution
,
Health, Toxicology and Mutagenesis
,
Environmental Chemistry
URI
https://hdl.handle.net/11511/62425
Journal
JOURNAL OF HAZARDOUS MATERIALS
DOI
https://doi.org/10.1016/j.jhazmat.2007.08.052
Collections
Department of Chemistry, Article