An Electron Diffraction Determination of the Molecular Structure of Hexamethylcarbodiphosphorane in the Gas Phase

E. A.V. Ebsworth, Thomas E. Fraser, David W.H. Rankin, Oswald Gasser, Hubert Schmidbaur

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Abstract

The molecular structure of hexamethylcarbodiphosphorane, (CH3)3PCP(CH3)3, in the gas phase has been determined by electron diffraction. Principle bond lengths (ra) are: PC, 181.4(3) pm, PC, 159.4(3) pm; CH, 108.9(4) pm. The angles between the PC (methyl) bonds are 101.4(3)°, and the apparent PCP angle is 147.6(5)°. The single structure that fits the experimental data closest has C2 overall symmetry, but an even closer fit is obtained if free rotation about the PC bonds is assumed. This and other evidence indicates that the molecule is probably a symmetric top, and that the PCP unit is linear in the average structure, with shrinkage caused by a low frequency bending vibration giving rise to the apparent non‐linearity.

Original languageEnglish
Pages (from-to)3508-3516
Number of pages9
JournalChemische Berichte
Volume110
Issue number11
DOIs
StatePublished - Nov 1977
Externally publishedYes

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