Issue 15, 2005

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
03 Dec 2004
Accepted
13 Jun 2005
First published
30 Jun 2005

Dalton Trans., 2005, 2572-2578

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

D. A. Wann, S. L. Hinchley and D. W. H. Rankin, Dalton Trans., 2005, 2572 DOI: 10.1039/B418237E

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