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

Hayes SA, Berger R, Neumann B, Mitzel NW, Bader J, Hoge B (2010)
DALTON TRANSACTIONS 39(24): 5630-5636.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Abstract / Bemerkung
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 C-3 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 degrees (solid) and 191 degrees (gas), whereas a second stable conformer of C-3 symmetry, (only 5 kJ mol(-1) higher in energy) has a smaller Tolman cone angle of 171 degrees. 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).
Erscheinungsjahr
2010
Zeitschriftentitel
DALTON TRANSACTIONS
Band
39
Ausgabe
24
Seite(n)
5630-5636
ISSN
1477-9226
eISSN
1477-9234
Page URI
https://pub.uni-bielefeld.de/record/1795460

Zitieren

Hayes SA, Berger R, Neumann B, Mitzel NW, Bader J, Hoge B. Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3). DALTON TRANSACTIONS. 2010;39(24):5630-5636.
Hayes, S. A., Berger, R., Neumann, B., Mitzel, N. W., Bader, J., & Hoge, B. (2010). Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3). DALTON TRANSACTIONS, 39(24), 5630-5636. doi:10.1039/c001310b
Hayes, S. A., Berger, R., Neumann, B., Mitzel, N. W., Bader, J., and Hoge, B. (2010). Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3). DALTON TRANSACTIONS 39, 5630-5636.
Hayes, S.A., et al., 2010. Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3). DALTON TRANSACTIONS, 39(24), p 5630-5636.
S.A. Hayes, et al., “Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3)”, DALTON TRANSACTIONS, vol. 39, 2010, pp. 5630-5636.
Hayes, S.A., Berger, R., Neumann, B., Mitzel, N.W., Bader, J., Hoge, B.: Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3). DALTON TRANSACTIONS. 39, 5630-5636 (2010).
Hayes, Stuart A., Berger, Raphael, Neumann, Beate, Mitzel, Norbert W., Bader, Julia, and Hoge, Berthold. “Molecular structure of tris(pentafluoroethyl)phosphane P(C2F5)(3)”. DALTON TRANSACTIONS 39.24 (2010): 5630-5636.

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