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 language | English |
|---|---|
| Pages (from-to) | 2511-2515 |
| Number of pages | 5 |
| Journal | Journal of Chemical Physics |
| Volume | 76 |
| Issue number | 5 |
| Publication status | Published - 1982 |
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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 journal › Article
}
TY - JOUR
T1 - Theoretical study of cyclopropane and cyclopropyl radical
T2 - Structure and vibrational analysis
AU - Dupuis, Michel
AU - Pacansky, J.
PY - 1982
Y1 - 1982
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0005576397&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0005576397&partnerID=8YFLogxK
M3 - Article
VL - 76
SP - 2511
EP - 2515
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 5
ER -