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Open AccessArticle

Computational Characterization of Bidentate P-Donor Ligands: Direct Comparison to Tolman’s Electronic Parameters

by Tímea R. Kégl 1,†,‡, Noémi Pálinkás 2,†,‡, László Kollár 1,†,‡ and Tamás Kégl 1,*,†,‡
Department of Inorganic Chemistry and MTA-PTE Research Group for Selective Chemical Syntheses, University of Pécs, H-7622 Pécs, Hungary
Department of Inorganic Chemistry, University of Pécs, H-7622 Pécs, Hungary
Author to whom correspondence should be addressed.
Current address: Ifjúság útja 6., H-7624 Hungary.
These authors contributed equally to this work.
Academic Editor: György Keglevich
Molecules 2018, 23(12), 3176;
Received: 30 September 2018 / Revised: 22 November 2018 / Accepted: 28 November 2018 / Published: 1 December 2018
(This article belongs to the Special Issue Organophosphorus Chemistry 2018)
The applicability of two types of transition-metal carbonyl complexes as appropriate candidates for computationally derived Tolman’s ligand electronic parameters were examined with density functional theory (DFT) calculations employing the B97D3 functional. Both Pd(0)L2(CO) and HRh(I)L2(CO) complexes correlated well with the experimental Tolman Electronic Parameter scale. For direct comparison of the electronic effects of diphosphines with those of monophosphines, the palladium-containing system is recommended. The t r a n s influence of various phosphines did not show a major difference, but the decrease of the H-Rh-P angle from linear can cause a significant change. View Full-Text
Keywords: diphosphines; electronic parameters; DFT; QTAIM diphosphines; electronic parameters; DFT; QTAIM
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Kégl, T.R.; Pálinkás, N.; Kollár, L.; Kégl, T. Computational Characterization of Bidentate P-Donor Ligands: Direct Comparison to Tolman’s Electronic Parameters. Molecules 2018, 23, 3176.

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