6533b820fe1ef96bd1279971
RESEARCH PRODUCT
Ab initio molecular orbital study of the substituent effect on phosphine–borane complexes
Abdellah JaridIgnacio Nebot-gilFrancisco TomásHafid AnaneA. Boutalibsubject
chemistry.chemical_compoundDelta bondComputational chemistryChemistryNon-bonding orbitalAb initioGeneral Physics and AstronomyMolecular orbital diagramMolecular orbitalPhysical and Theoretical ChemistryBoranePi bondNatural bond orbitaldescription
Abstract Ab initio molecular orbital calculations have been used to study the substituent effect on H 3 BPH n Me 3− n and Me 3− n H n BPH 3 ( n =0–3) phosphine–borane complexes. The ab initio results show that successive methyl substitution on the phosphine favours complex formation, contrary to successive methyl substitution on the borane. The natural bond orbitals partitioning scheme suggests that, in general, there is no correlation between the charge transfer and the complexation energies. It also shows the shortening of the P–H and P–C bond lengths, upon complexation, is due to the increasing `s' character of these bonds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-11-01 | Chemical Physics Letters |