title: Quantum chemical treatment of nivalenol and its tautomers.
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.
authors: Middle East Technical University, Department of Chemistry, Ankara, Turkey. lturker@metu.edu.tr
authors: Lemi
authors: L
authors: Türker
authors: Selçuk
authors: S
authors: Gümüş
mesh_terms: D004785:Environmental Pollutants / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D009183:Mycotoxins / Q000737:chemistry*; D014255:Trichothecenes / Q000737:chemistry*
chemical_list: D004785:Environmental Pollutants; D009183:Mycotoxins; D014255:Trichothecenes; C038405:nivalenol