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Ab Initio Molecular Orbital Calculations of Ring Opening of Cyclopropylcarbinyl Radicals

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journal contribution
posted on 29.11.1996, 00:00 authored by Felix N. Martinez, H. B. Schlegel, Martin Newcomb
Ab initio molecular orbital calculations have been performed on the ring-opening reactions of the cyclopropylcarbinyl radical and analogs containing methyl substitution on the ring. The barrier height and heat of reaction for the cyclopropylcarbinyl radical ring opening calculated at the G2 level of theory are in good agreement with experiment. Barrier heights for the ring opening of substituted cyclopropylcarbinyl radicals and relative rate constants were computed at HF, UMP2, and PMP2 levels of theory using the 6-31G* basis set. The calculated relative rates are in good agreement with the experimental data available, and the trends in the kinetics can be explained primarily by steric interactions.

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