The synchronous thermal decomposition mechanism of azoisopropane

Hu Ching-Han, Ma Buyong, Henry F. Schaefer

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The mechanism for the thermal decomposition of trans-azoisopropane has been studied using ab initio quantum mechanical approaches. The structural optimization methods include self-consistent field (SCF) and two-configuration SCF (TCSCF). Contrary to some current thought, azoisopropane decomposes through a ‘synchronous’ pathway, forming N2 and two isopropyl radicals: i.e., two C—N bonds break simultaneously. The stability of the isopropyldiazenyl radical has also been studied. The barrier Ea for 2-C3H7N2 decomposition predicted at the DZP CCSD(T) level of theory is 1-8 kcal mol-1 slightly smaller than the Ea for methyldiazenyl radical CH3N2 predicted at the same level of theory.

Original languageEnglish
Pages (from-to)769-779
Number of pages11
JournalMolecular Physics
Volume85
Issue number4
DOIs
Publication statusPublished - 1995 Jul

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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