ELECTRONIC-STRUCTURE OF BORABENZENE AND ITS ADDUCTS WITH CARBON-MONOXIDE AND NITROGEN

Electronic structures of borabenzene and its adducts with carbon monoxide and nitrogen have been studied with HF/6-31G* and MP2/6-31G* molecular orbital calculations. All three molecules are predicted to be stable and possess a planar geometry. At the highest level of theory used (MP2/6-31G*) the calculated heats of formation (relative to the isolated molecules) are -39.4 and -19.2 kcal/mol for the carbon monoxide and the nitrogen adducts, respectively. The bonding between borabenzene and CO or N2 involves a σ donation to the borabenzene molecule and a π back-donation to the CO or N2 molecule. The sources of overestimation of the latter and underestimation of the former interactions within the Bader population analysis are discussed. © 1990, American Chemical Society. All rights reserved.