On the stability of substituted 1,2-diazaallyl radicals

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The heats of formation of fully optimized methyl-ethyl-and 2-propyl-substituted 1,2-diazaallyl radicals and their parent compounds have been calculated at the level of semiempirical quantum-chemical methods (MNDO-HE, AM1-HE). The resonance energies and the stabilization energies were found to be 30-60 kJ mol-1 and around 60 kJ mol-1, respectively. From AM1-HE calculations, the group values ΔfH°[C-(NA)(H2)]=90.4 kj mol-1, ΔfH°[C-(NA)(C)(H)]=94.8 kj mol-1 were obtained.

Original languageEnglish
Pages (from-to)65-72
Number of pages8
JournalReaction Kinetics & Catalysis Letters
Issue number1
Publication statusPublished - Jul 1 1992

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

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