Senn, H.M. , Deubel, D.V., Blöchl, P.E., Togni, A. and Frenking, G. (2000) Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies. Journal of Molecular Structure: THEOCHEM, 506(1-3), p. 233. (doi: 10.1016/S0166-1280(00)00415-2)
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Publisher's URL: http://dx.doi.org/10.1016/S0166-1280(00)00415-2
Abstract
Using density-functional theory as implemented in the projector-augmented wave method, we have calculated structures, energy levels, structures of the protonated forms, and proton affinities of the phosphanes PH<sub>3</sub>, PF<sub>3</sub>, P(CF<sub>3</sub>)<sub>3</sub>, PMe<sub>3</sub>, P(NMe<sub>2</sub>)<sub>3</sub>, P(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>, P(p-C<sub>6</sub>H<sub>4</sub>OMe)<sub>3</sub>, and P(p-C<sub>6</sub>H<sub>4</sub>NMe<sub>2</sub>)<sub>3</sub>. The donor strengths of the phosphanes are discussed in terms of lone-pair energies and proton affinities. The influence of the donor ability of the phosphane ligands on the protonolytic cleavage of the metal–carbon bond in [NiCl(CH<sub>2</sub>CH<sub>2</sub>NH<sub>3</sub>)(PR<sub>3</sub>)<sub>2</sub>]+ complexes has been studied. A linear relationship between the lone-pair energies of the phosphanes and the activation barrier has been established.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Senn, Dr Hans |
| Authors: | Senn, H.M., Deubel, D.V., Blöchl, P.E., Togni, A., and Frenking, G. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Journal of Molecular Structure: THEOCHEM |
| Publisher: | Elsevier BV |
| ISSN: | 0166-1280 |
| ISSN (Online): | 1872-7999 |
| Published Online: | 06 July 2000 |
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