title: More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations.
abstract: The molecular structures of methylphosphine (CH3PH2) and methylphosphine-borane (CH3PH2.BH3) have been determined from gas-phase electron diffraction data and rotational constants, employing the SARACEN method. The experimental geometric parameters generally showed a good agreement with those obtained using ab initio calculations and previous microwave spectroscopy studies. In order to assess the accuracy of the calculated structures a range of ab initio methods were used, including the CCSD(T) method, with correlation-consistent basis sets. The structural environment around the phosphorus atom was found to change significantly upon complexation with borane, with the P-C bond length shortening and the bond angles widening.
authors.affiliation: School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UK EH9 3JJ.
authors.forename: Robert
authors.initials: R
authors.lastname: Noble-Eddy
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Masters
authors.forename: David W H
authors.initials: DW
authors.lastname: Rankin
authors.forename: Derek A
authors.initials: DA
authors.lastname: Wann
authors.forename: Brahim
authors.initials: B
authors.lastname: Khater
authors.forename: Jean-Claude
authors.initials: JC
authors.lastname: Guillemin
mesh_terms: D001880:Boranes / Q000138:chemical synthesis / Q000737:chemistry*; D004583:Electrons; D005740:Gases / Q000737:chemistry; D008872:Microwaves; D015394:Molecular Structure; D010720:Phosphines / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D012399:Rotation; D013057:Spectrum Analysis
chemical_list: D001880:Boranes; D005740:Gases; D010720:Phosphines