Publication:
Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study

Issued Date

2006-11-13

Resource Type

Article

ISSN

01661280

DOI

10.1016/j.theochem.2006.08.017

Other identifier(s)

2-s2.0-33748962003

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Molecular Structure: THEOCHEM. Vol.775, No.1-3 (2006), 113-120

Suggested Citation

Banchob Wanno, Vithaya Ruangpornvisuti Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study. Journal of Molecular Structure: THEOCHEM. Vol.775, No.1-3 (2006), 113-120. doi:10.1016/j.theochem.2006.08.017 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/22951

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Title

Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study

Author(s)

Banchob Wanno
 Vithaya Ruangpornvisuti

Other Contributor(s)

Mahidol University

Abstract

Geometry optimizations of all isomers of nitrosamine dimer, (H2NNO)2were carried out using density functional computations. Twelve nitrosamine dimer isomers and nine equilibria of their interconversions were found. The most stable isomer of the nitrosamine dimer is the species which is assembled from two amino isomers of nitrosamine monomer. Energetics, thermodynamic properties, rate constants and equilibrium constants of all interconversions of nitrosamine dimer isomers have been obtained. © 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/20.500.14594/22951

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Scopus 2006-2010