Journal of the Chemical Society A Inorganic Physical Theoretical · 1970 · 27 citations · 0 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsChemical BondingDensity Functional TheoryElectronic StructureMetal OxidesMolecular Orbital TheoryAb Initio CalculationsAb Initio Few-body CalculationsAb Initio Molecular CalculationsElectronic Structure AnalysisElectronic Structure SimulationOxide Electronic StructureOxide StructureSymmetry In Molecular Orbitals
The results of ab initio SCF MO calculations on phosphine oxide and trimethylphosphine oxide are described and used to discuss the donor–acceptor properties of the phosphines. In both molecules the P–O bond has significant σ- and π-contributions, the latter involving to a large extent the phosphorus 3d-orbitals.