Publication:
DFT investigation of structures of nitrosamine isomers and their transformations in gas phase

3

Issued Date

2006-08-15

Resource Type

Article

ISSN

01661280

DOI

10.1016/j.theochem.2006.04.011

Other identifier(s)

2-s2.0-33746693032

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Molecular Structure: THEOCHEM. Vol.766, No.2-3 (2006), 159-164

Suggested Citation

Banchob Wanno, Vithaya Ruangpornvisuti DFT investigation of structures of nitrosamine isomers and their transformations in gas phase. Journal of Molecular Structure: THEOCHEM. Vol.766, No.2-3 (2006), 159-164. doi:10.1016/j.theochem.2006.04.011 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/22992

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Title

DFT investigation of structures of nitrosamine isomers and their transformations in gas phase

Author(s)

Banchob Wanno
 Vithaya Ruangpornvisuti

Other Contributor(s)

Mahidol University

Abstract

The geometrical structures of H2NNO nitrosamine isomers have been obtained by geometry optimizations using the DFT method at the RB3LYP/aug-cc-pVDZ level of theory. One amino, 4 imino tautomers, 2 zwitterionic and 2 oxadiaziridine isomers of the H2NNO nitrosamine have been found. The most stable species of the nitrosamine isomers existing as an amino form has been found. Energetics, thermodynamic properties, rate constants and equilibrium constants of all transformation reactions have been determined. The energy profile for the transformation reactions of the nitrosamine isomers has been presented. © 2006 Elsevier B.V. All rights reserved.

Keyword(s)

Biochemistry, Genetics and Molecular Biology
 Chemistry
 Physics and Astronomy

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URI

https://repository.li.mahidol.ac.th/handle/123456789/22992

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Scopus 2006-2010