Theoretical calculations of the thermal decomposition kinetics of several tert-nitroalkanes in the gas phase

Armando Jose Serrano, Marcos Antonio Loroño Gonzalez, Tania Cordova, Gabriel Chuchani

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

15 Citas (Scopus)

Resumen

The theoretical study of the gas-phase pyrolysis kinetics of several tert-nitroalkanes, 2-methyl-2-nitropropane, 2-methyl-2-nitrobutane, and 2, 3-dimethyl-2-nitrobutane, has been carried out at the MP2/6-31G(d), B3LYP/6-31G(d), B3PW91/6-31G(d), levels of theory. The nitroalkanes yield the corresponding alkene and HNO2 gas in a rate determining step. The B3PW91/6-31G(d) method was found to give a reasonable good agreement with the experimental kinetic and thermodynamic parameters. The elimination of these reactions suggest a concerted non-synchronous five-membered cyclic transition state type of mechanism.

Idioma originalInglés
Páginas (desde-hasta)69-72
Número de páginas4
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen859
N.º1-3
DOI
EstadoPublicada - 30 jun 2008
Publicado de forma externa

Nota bibliográfica

Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

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