1,N-Radical ions: the nature of the one-electron, two-center bond in cyclopropane radical cations. An ab initio SCF MO approach.
Wayner, Danial D. M.
Boyd, Russell J.
Arnold, Donald R.
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The nature of the 1-electron, 2-center bond in cyclopropane and 1,2-divinylcyclopropane radical cations is elucidated using ab initio SCF MO calcns. The charge and spin distributions in the 90,90 and 90,0 conformations are compared at the STO-3G and 4-31G basis-set levels. From energy differences between the radical cations in the 90,90 and 90,0 (transition-state) conformation, the activation barriers for cis-trans isomerization in the 2A1 state of C3H6+ and the 1,2-divinylcyclopropane radical cation are estd. These results are compared with previous calcns. and exptl. data where possible.
Wayner, Danial D. M., Russell J. Boyd, and Donald R. Arnold. 1983. "1,N-Radical ions: the nature of the one-electron, two-center bond in cyclopropane radical cations. An ab initio SCF MO approach.." Canadian Journal of Chemistry 61(10): 2310-2315.