Quantum chemical treatment of nivalenol and its tautomers

Date

2008-05-01

Author

Türker, Burhan Lemi
Gumus, Selcuk

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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

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Citation Formats

B. L. Türker and S. Gumus, “Quantum chemical treatment of nivalenol and its tautomers,” JOURNAL OF HAZARDOUS MATERIALS, pp. 329–339, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62425.