R. Noble-Eddy, S. Masters, D. Rankin
Sep 9, 2008
Citations
0
Influential Citations
8
Citations
Journal
Dalton transactions
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.