Singlet-Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes

摘要

In the isoelectronic series methylphenylborenide, methylphenylcarbene, and methylphenylnitrenium, fundamental differences are predicted for singlet state geometries, singlet-triplet state splittings, barriers to singlet 1,2-hydrogen migration, and sensitivity of 1,2-hydrogen migration to solvent effects in n-heptane and acetonitrile.