Theoretical study of cyclopropane and cyclopropyl radical

Structure and vibrational analysis

Michel Dupuis, J. Pacansky

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Ab initio Hartree-Fock calculations of the structure and vibrational frequencies of cyclopropane and cyclopropyl radical are presented. It is found that the αCH bond in the radical is bent 39.3° out of the CCC plane, the inversion barrier is 3.0 kcal/mol and the pyramidal bending mode has a frequency of 713 cm-1. Compared to cyclopropane, the αCC bonds are stronger, and the βCC bond is weaker in the radical. The shortening of the áCH bond, and the hyperconjugative interaction of the unpaired electron onto the βCH bonds previously observed in alkyl radicals, are found to be much less pronounced in the cyclopropyl radical.

Original languageEnglish
Pages (from-to)2511-2515
Number of pages5
JournalJournal of Chemical Physics
Volume76
Issue number5
Publication statusPublished - 1982

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cyclopropane
Vibrational spectra
methylidyne
Electrons
inversions
electrons
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical study of cyclopropane and cyclopropyl radical : Structure and vibrational analysis. / Dupuis, Michel; Pacansky, J.

In: Journal of Chemical Physics, Vol. 76, No. 5, 1982, p. 2511-2515.

Research output: Contribution to journalArticle

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AB - Ab initio Hartree-Fock calculations of the structure and vibrational frequencies of cyclopropane and cyclopropyl radical are presented. It is found that the αCH bond in the radical is bent 39.3° out of the CCC plane, the inversion barrier is 3.0 kcal/mol and the pyramidal bending mode has a frequency of 713 cm-1. Compared to cyclopropane, the αCC bonds are stronger, and the βCC bond is weaker in the radical. The shortening of the áCH bond, and the hyperconjugative interaction of the unpaired electron onto the βCH bonds previously observed in alkyl radicals, are found to be much less pronounced in the cyclopropyl radical.

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