Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines?

R. Noble-Eddy, S.L. Masters, D.W.H. Rankin, D.A. Wann, H.E. Robertson, B. Khater, J.-C. Guillemin

Research output: Contribution to journalArticlepeer-review


The molecular structures of allyl-, allenyl-, propargyl-, vinyl-, ethynyl-, phenyl-, benzyl-, and chloromethyl- phosphine have been determined from gas-phase electron diffraction data employing the SARACEN method. The experimental geometric parameters are compared with those obtained using ab initio calculations performed at the MP2 level using both Pople-type basis sets and the correlation-consistent basis sets of Dunning. The structure and conformational behavior of each molecule have been analyzed and, where possible, comparisons made to the analogous amine. For systems with multiple conformers, differences in the CCP bond angle of ∼5° between conformers are common. Trends in the key parameters are identified and compared with those found in similar systems. © 2009 American Chemical Society.
Original languageUndefined/Unknown
Pages (from-to)8603-8612
JournalInorganic Chemistry
Issue number17
Publication statusPublished - 7 Sept 2009

Bibliographical note

Cited By (since 1996):7

Export Date: 1 October 2013

Source: Scopus


doi: 10.1021/ic901018s

PubMed ID: 19663455

Language of Original Document: English

Correspondence Address: Masters, S. L.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom; email:

Chemicals/CAS: Amines; Gases; Phosphines

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  • amine
  • phosphine derivative
  • article
  • chemical model
  • chemical structure
  • chemistry
  • computer simulation
  • electron
  • gas
  • quantum theory
  • synthesis
  • Amines
  • Computer Simulation
  • Electrons
  • Gases
  • Models, Chemical
  • Models, Molecular
  • Molecular Structure
  • Phosphines
  • Quantum Theory

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