More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations.
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.
Noble-Eddy
Robert
R
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UK EH9 3JJ.
Masters
Sarah L
SL
Rankin
David W H
DW
Wann
Derek A
DA
Khater
Brahim
B
Guillemin
Jean-Claude
JC
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
D001880:Boranes; D005740:Gases; D010720:Phosphines