Dynamic interaction of theory and experiment: total determination of the gas-phase molecular structure of tri-tert-butylphosphine oxide (OPBut3)

Dalton Transactions : an International Journal of Inorganic Chemistry
S L HinchleyDavid W H Rankin

Abstract

A new method to aid the determination of structures of sterically crowded molecules in the gas phase by dynamically linking the gas-phase electron diffraction (GED) refinement process with computational methods has been developed. The procedure involves refining the heavy-atom skeleton of the molecule using the GED data while continually updating the light-atom positions during the refinement using computational methods, in this case molecular mechanics. This removes errors associated with the assumption of local symmetry for the light-atom groups, which can affect the final values of the heavy-atom parameters. The refinement of the molecular structure of tri-tert-butyl phosphine oxide has been used to illustrate this new technique, which we call the DYNAMITE (DYNAMic Interaction of Theory and Experiment) method. Re-examination of the structure using this method has resulted in a shorter P-O distance than was found in a less sophisticated anaylsis, and is consistent with the molecule being regarded as O=PBut3, rather than O(-)-P+But3.

Citations

Jul 23, 2004·The Journal of Chemical Physics·Denis JacqueminJean-Marie André
Aug 11, 2004·Dalton Transactions : an International Journal of Inorganic Chemistry·Sarah L HinchleyAlan H Cowley
May 24, 2005·Dalton Transactions : an International Journal of Inorganic Chemistry·Derek A WannDavid W H Rankin
Sep 30, 2010·The Journal of Physical Chemistry. a·Graeme R KafkaDavid W H Rankin
Aug 31, 2004·Inorganic Chemistry·Sarah L HinchleyDavid W H Rankin

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