More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations

Dalton Trans. 2008 Oct 7:(37):5041-7. doi: 10.1039/b804780d. Epub 2008 Aug 1.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Boranes / chemical synthesis
  • Boranes / chemistry*
  • Electrons*
  • Gases / chemistry
  • Microwaves
  • Molecular Structure
  • Phosphines / chemical synthesis
  • Phosphines / chemistry*
  • Quantum Theory*
  • Rotation
  • Spectrum Analysis

Substances

  • Boranes
  • Gases
  • Phosphines