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

Robert Noble-Eddy, Sarah L. (nee Hinchley) Masters, David W. H. Rankin, Derek A. Wann, Brahim Khater, Jean-Claude Guillemin

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)5041-5047
Number of pages7
JournalDalton Transactions
Volume2008
Issue number37
DOIs
Publication statusPublished - 2008

Keywords

  • GAUSSIAN-BASIS SETS
  • VALENCE BASIS-SETS
  • COUPLED-CLUSTER SINGLES
  • ORBITAL METHODS
  • WAVE-FUNCTIONS
  • CRYSTALLINE PHASES
  • MICROWAVE-SPECTRA
  • 2ND-ROW ELEMENTS
  • AB-INITIO
  • ATOMS

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