Issue 24, 2010

Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)3

Abstract

The structure of tris(pentafluoroethyl)phosphane, P(C2F5)3, has been determined in the solid state by in situ single crystal growth and subsequent X-ray diffraction and in the gas phase by electron diffraction. The experimental structure determinations have been supported by and compared to quantum chemical calculations at different levels of theory. P(C2F5)3 prefers a conformation of C3 symmetry with the CF3 groups of the three C2F5 units oriented to the same side of the molecule as the phosphorus lone pair of electrons, leading to an estimated Tolman cone angle of 193° (solid) and 191° (gas), whereas a second stable conformer of C3 symmetry, (only 5 kJ mol−1 higher in energy) has a smaller Tolman cone angle of 171°. The structures are discussed in context with related molecules E(CF3)3 (E = N, P, As, Sb) as well as N(C2F5)3 and P(C2H5)3.

Graphical abstract: Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)3

Supplementary files

Article information

Article type
Paper
Submitted
21 Jan 2010
Accepted
22 Mar 2010
First published
08 Apr 2010

Dalton Trans., 2010,39, 5630-5636

Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)3

S. A. Hayes, R. J. F. Berger, B. Neumann, N. W. Mitzel, J. Bader and B. Hoge, Dalton Trans., 2010, 39, 5630 DOI: 10.1039/C001310B

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