Photoelectron Spectroscopic Studies of Some Substituted Borotrans

Abstract

The He_I photoelectron spectra of a series of borotrans have been measured. Ab initio molecular orbital calculations using minimum basis sets were performed on the six molecules in this study, by using geometries based on the known structure of the parent borotran, a tricyclic system containing a relatively short B←N dative bond. Temperatures up to 312º were required for the gas-phase measurements and considerable thermal decomposition was observed in two cases. The lowest-energy photoelectron bands are assigned to combinations of oxygen orbitals of the BO₃ unit, but the B←N bonding electrons cannot be accurately located in the spectra.