Published May 1, 2008
| Version v1
Journal article
Quantum chemical treatment of nivalenol and its tautomers
Creators
- 1. Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)
Description
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
Availability note (English)
Available from http://dx.doi.org/10.1016/j.jhazmat.2007.08.052Additional details
Identifiers
- DOI
- 10.1016/j.jhazmat.2007.08.052;
- PII
- S0304-3894(07)01229-0;
Publishing Information
- Journal Title
- Journal of Hazardous Materials
- Journal Volume
- 153
- Journal Issue
- 1-2
- Journal Page Range
- p. 329-339
- ISSN
- 0304-3894
- CODEN
- JHMAD9
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 40036098
- Subject category
- S54: ENVIRONMENTAL SCIENCES;
- Descriptors DEI
- CUBIC LATTICES; INFRARED SPECTRA; ISOMERIZATION; MOLECULAR ORBITAL METHOD; POLLUTION CONTROL; TOXIC MATERIALS; TOXICITY
- Descriptors DEC
- CALCULATION METHODS; CHEMICAL REACTIONS; CONTROL; CRYSTAL LATTICES; CRYSTAL STRUCTURE; HAZARDOUS MATERIALS; MATERIALS; SPECTRA
Optional Information
- Copyright
- Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.