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

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15 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)69-72
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume859
Issue number1-3
DOIs
StatePublished - 30 Jun 2008
Externally publishedYes

Bibliographical note

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

Keywords

  • 2,3-Dimethyl-2-nitrobutane
  • 2-Methyl-2-nitrobutane
  • 2-Methyl-2-nitropropne
  • B3PW91/6-31G(d)
  • Calculations
  • DFT B3LYP/6-31G(d)
  • Gas-phase decomposition
  • Mechanism
  • MP2/6-31G(d)
  • Pyrolysis

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