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. ISSN 0166-1280 (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
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 PH3, PF3, P(CF3)3, PMe3, P(NMe2)3, P(C6H5)3, P(p-C6H4OMe)3, and P(p-C6H4NMe2)3. 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(CH2CH2NH3)(PR3)2]+ complexes has been studied. A linear relationship between the lone-pair energies of the phosphanes and the activation barrier has been established.
|Glasgow Author(s):||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|
|Published Online:||6 July 2000|