Intrinsic Barriers and Transition State Structures in the Gas Phase Carbon-to-Carbon Identity Proton Transfers from Nitromethane to Nitromethide Anion and from Protonated Nitromethane to aci-Nitromethane. An ab Initio Study

摘要

The identity carbon-to-carbon proton transfers between nitromethane and nitromethide anion and between oxygen protonated nitromethane and aci-nitromethane have been studied by ab initio methods. Group charges calculated by Mulliken and NPA methods as well as geometrical parameters such as pyramidal angles and C-N bond lengths indicate that the transition states of these reactions are strongly imbalanced.