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

Ebsworth E. A. V. | Zendy; Fraser Thomas E. | Zendy; Rankin David W. H. | Zendy; Gasser Oswald | Zendy; Schmidbaur Hubert | Zendy

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

Author(s) -

Ebsworth E. A. V.,

Fraser Thomas E.,

Rankin David W. H.,

Gasser Oswald,

Schmidbaur Hubert

Publication year - 1977

Publication title -

chemische berichte

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.667

H-Index - 136

eISSN - 1099-0682

pISSN - 0009-2940

DOI - 10.1002/cber.19771101106

Subject(s) - chemistry , gas phase , crystallography , electron diffraction , molecule , stereochemistry , diffraction , physics , organic chemistry , optics

The molecular structure of hexamethylcarbodiphosphorane, (CH 3 ) 3 PCP(CH 3 ) 3 , in the gas phase has been determined by electron diffraction. Principle bond lengths ( r a ) are: PC, 181.4(3) pm, PC, 159.4(3) pm; CH, 108.9(4) pm. The angles between the PC (methyl) bonds are 101.4(3)°, and the apparent PCP angle is 147.6(5)°. The single structure that fits the experimental data closest has C 2 overall symmetry, but an even closer fit is obtained if free rotation about the PC bonds is assumed. This and other evidence indicates that the molecule is probably a symmetric top, and that the PCP unit is linear in the average structure, with shrinkage caused by a low frequency bending vibration giving rise to the apparent non‐linearity.

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