AMI studies on methyl radical additions to C=N and N=N double bonds in aza and azo compounds

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The addition reactions of .CH3 to Csp2 and Nsp2 in E-but-2-ene, E-2-azabut-2-ene and E-azomethane were studied theoretically at the level of a semiempirical quantum-chemical method. Similar reactions with E-azoethane and E-azoisopropane were also studied. The activation enthalpies were calculated by means of the Austin Model 1 (AM1) unrestricted Hartree-Fock (UHF) approximation. The calculated data qualitatively support those available in the literature: the activation enthalpies of the additions to Nsp2 are larger than those to Csp2. The results further support the validity of the Hammond postulate.

Original languageEnglish
Pages (from-to)371-376
Number of pages6
JournalReaction Kinetics and Catalysis Letters
Volume56
Issue number2
DOIs
Publication statusPublished - Nov 1 1995

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'AMI studies on methyl radical additions to C=N and N=N double bonds in aza and azo compounds'. Together they form a unique fingerprint.

  • Cite this