Ab initio molecular orbital study of the phenyl radical
Results of ab initio ROHE open-shell Hartree-Fock method of Davidson and CI (configuration interaction) calculations on doublet and quartet states of phenyl radical (C/sub 6/H/sub 5/) are described. In agreement with experiment, the lowest energy state is the sigma radical (1/sup 2/A/sub 1/), which is predicted to have a geometry similar to benzene. The two lowest ..pi.. radical states (1/sup 2/B/sub 1/ and 1/sup 2/A/sub 2/) should have substantially distorted geometries and will be highly polarized. Relative energies (3-21G ROHF) at optimized (STO-3G ROHF) geometries are 1/sup 2/A/sub 1/ (0.0 eV), 1/sup 2/B/sub 1/ (2.81), 1/sup 2/A/sub 2/ (3.77). Addition of polarization functions to C/sub 1/ decreases the /sup 2/A/sub 1/-/sup 2/B/sub 1/ gap to 2.68 eV. 18 references, 2 figures, 3 tables.
- Research Organization:
- Iowa State Univ., Ames
- OSTI ID:
- 5847635
- Journal Information:
- J. Org. Chem.; (United States), Vol. 49:25
- Country of Publication:
- United States
- Language:
- English
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ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
PHENYL RADICALS
ELECTRONIC STRUCTURE
CONFIGURATION INTERACTION
CORRELATIONS
EXTRAPOLATION
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
NUMERICAL ANALYSIS
SELF-CONSISTENT FIELD
ARYL RADICALS
MATHEMATICS
NUMERICAL SOLUTION
RADICALS
400201* - Chemical & Physicochemical Properties