Nonempirical LCAO-MO-SCF calculations employing a double f basis set have been carried out to examine the reaction profile of the rearrangement of methylcarbene to ethylene. The investigation also involved a charge distribution analysis on the basis of which a mechanism for the electron redistribution process has been proposed. This mechanism has been further supported by a detailed study of the change in molecular orbital density contours along the reaction coordinate. An energy level correlation diagram for the singlet carbene to ethylene process, based on the calculated MO distribution pattern, shows no correlations between bonding levels in the reactant and antibonding levels in the product. Thus the reaction is predicted to be thermally allowed in the Woodward-Hoffmann sense.
ASJC Scopus subject areas
- Colloid and Surface Chemistry