Intramolecular proton transfer in [Ph2B-OH2](+). Participation of a phenyl group

Drew, M.G.B., Pal, P.K., Chowdhury, S. and Datta, D. (2003) Intramolecular proton transfer in [Ph2B-OH2](+). Participation of a phenyl group. New Journal of Chemistry, 27 (7). pp. 1026-1028. ISSN 1144-0546 doi: 10.1039/b302590j

Abstract/Summary

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.