Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics · 1973 · 149 citations · 0 references
Natural SciencesChemistryPhysicsComputational ChemistryInorganic ChemistryQuantum ChemistryAb Initio MethodsChemical BondingCoordination ChemistryLigand BindingMolecular BondingMolecular Orbital TheoryAb Initio CalculationsBonding In Coordination CompoundsBoron ChemistryCharge DistributionElectronic Structure AnalysisLigand Electron DonationLigand Electronic EffectsMolecular Orbital Analysis
Core binding energies of a number of nitrogen bases and their adducts with BF3 are reported, and interpreted using both ab initio and semi-empirical molecular orbital calculations. The binding energies are found to reflect the change in molecular charge distribution which occurs on formation of the B—N σ bond. The correlation of the valence molecular orbitals of the complexes with those of the bases and BF3 is discussed.