Intramolecular proton transfer in [Ph2B–OH2]+. Participation of a phenyl group

Abstract

Ab initio calculations at the HF/6-31+G* level on [Ph₂B–OH₂]⁺ show that in the gas phase the structure with the proton attached to an ipso C is lower in energy than the one with the proton on the oxygen atom by 8.40 kcal mol⁻¹. The transition states and reaction paths for intramolecular proton transfer in [Ph₂B–OH₂]⁺ have also been studied.