Nonempirical LCAO-MO-SCF calculations employing a double § basis set have been carried out to study two cross-sections of the potential surface of methylcarbene. It was found that methylcarbene has a singlet ground state with an (S0-T1 separation of 0.3 kcal/mol. Calculations were also performed for ethylene and various possible transition-state structures through which the rearrangement of methylcarbene to ethylene may occur. The results suggest that this rearrangement involves the migration of a methyl hydrogen gauche to the methine proton.
ASJC Scopus subject areas
- Colloid and Surface Chemistry