The electronic structure of the diphenylboron cation and the 9-borafluorenes

Abstract

The electronic structures and absorption spectra of the diphenylboron and the 9-borafluorene cations, neutral borafluorene, and B-chloro-9-borafluorene are calculated by the Pariser–Parr–Pople technique. A comparison of the calculated with the observed energies indicates that, in solution, the Ph₂B⁺ ion is co-ordinated whilst the 9-borafluorene cation is not. Similar considerations infer the highly polar nature of the B–R bond in the neutral 9-borafluorenes.