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 language | English |
|---|---|
| Pages (from-to) | 1713-1716 |
| Number of pages | 4 |
| Journal | Journal of the American Chemical Society |
| Volume | 105 |
| Issue number | 7 |
| Publication status | Published - 1983 |
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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 journal › Article
}
TY - JOUR
T1 - Theoretical study of the allyl radical
T2 - Structure and vibrational analysis
AU - Takada, T.
AU - Dupuis, Michel
PY - 1983
Y1 - 1983
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000661342&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000661342&partnerID=8YFLogxK
M3 - Article
VL - 105
SP - 1713
EP - 1716
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 7
ER -