Gas-phase structures of aminodifluorophosphines determined using electron diffraction data and computational techniques

D A Wann, S L Hinchley, D W H Rankin

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

The molecular structures of a family of eight aminodifluorophosphines, (PF2)NRR' (R, R' = H, CH3, SiH3, GeH3, PF2), have been redetermined using gas-phase electron diffraction data and high-level ab initio molecular-orbital calculations. The SARACEN method has allowed the application of flexible restraints, giving greater accuracy and precision of structure, while the SHRINK program has allowed curvilinear corrections for vibrational effects to be applied to intramolecular distances. The more accurate structures of these eight compounds show consistent patterns of effects attributable to the various substituents, while conformations are dominated by the requirement that adjacent phosphorus and nitrogen lone pairs of electrons should be orthogonal.

Original languageEnglish
Pages (from-to)2572-2578
Number of pages7
JournalDalton Transactions
DOIs
Publication statusPublished - 2005

Keywords / Materials (for Non-textual outputs)

  • MOLECULAR-ORBITAL METHODS
  • VALENCE BASIS-SETS
  • AB-INITIO CALCULATIONS
  • CRYSTALLINE PHASES
  • 2ND-ROW ELEMENTS
  • DIMETHYLAMINODIFLUOROPHOSPHINE

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