Quantum chemical treatment of nivalenol and its tautomers


Turker L., Gumus S.

JOURNAL OF HAZARDOUS MATERIALS, vol.153, pp.329-339, 2008 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 153
  • Publication Date: 2008
  • Doi Number: 10.1016/j.jhazmat.2007.08.052
  • Title of Journal : JOURNAL OF HAZARDOUS MATERIALS
  • Page Numbers: pp.329-339

Abstract

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. (c) 2007 Elsevier B.V. All rights reserved.