Theoretical study of the allyl radical: Structure and vibrational analysis

T. Takada, Michel Dupuis

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72 Citations (Scopus)

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 C2v 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
Publication statusPublished - 1983

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Deuterium
Vibrational spectra
Theoretical Models
Wave functions
Electronic structure
Paramagnetic resonance

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Theoretical study of the allyl radical : Structure and vibrational analysis. / Takada, T.; Dupuis, Michel.

In: Journal of the American Chemical Society, Vol. 105, No. 7, 1983, p. 1713-1716.

Research output: Contribution to journalArticle

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