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 C2ν 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.
ASJC Scopus subject areas
- Colloid and Surface Chemistry