Singlet-triplet splittings and 1,2-hydrogen shift barriers for methylphenylborenide, methylphenylcarbene, and methylkphenylnitrenium in the gas phase and solution. What a difference a charge makes

Carbenes occur widely as reactive intermediates in many organic reactions and they are extensively studied. The isoelectronic analog of a carbene with a negative charge is a borenide anion. A study has been undertakent to characterize how a charge on a divalent atom affects reactivity, through the calculation of barrier heights to 1,2-hydrogen migration, for single states of methylphenylborenide, methylphenylnitrenium and methylphenylcarbene. Energy splittings are also examined.