Molecular orbital linear combination of atomic orbitals calculation and electronic spectra of phenylboronic acid and triphenylboroxine
Abstract
PPP and VESCF calculation have been performed on phenylboronic acid and triphenylboroxine and the small differences in the electronic spectra of these two compounds have been accounted for. In particular the red shift of the second band (going from the acid to the anhydride) is accounted for and is attributed to conjugation throughout the boroxine ring.