Theoretical Study of the Allyl Radical: Structure and Vibrational Analysis

T. Takada, M. Dupuis

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Abstract

The electronic structure of the allyl radical CH2CHCH2 and its vibrational spectrum have been calculated from ab initio multiconfiguration Hartree-Fock (MCHF) wave functions. While the Hartree-Fock (HF) model incorrectly predicts a nonsymmetric structure, the MCHF calculations indicate that the allyl radical has C symmetry in accord with ESR evidence. Harmonic vibrational frequencies of all the normal modes are reported for the allyl radical and various deuterium-substituted analogues. Most noteworthy are the out-of-plane bending mode frequencies calculated at 760-790 cm-1 which are predicted to give rise to a very intense and characteristic band of the allyl radical.

Original languageEnglish
Pages (from-to)1713-1716
Number of pages4
JournalJournal of the American Chemical Society
Volume105
Issue number7
DOIs
Publication statusPublished - Mar 1983

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ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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