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Molecules 2018, 23(12), 3176; https://doi.org/10.3390/molecules23123176

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

1,†,‡
,
2,†,‡
,
1,†,‡
and
1,†,‡,*
1
Department of Inorganic Chemistry and MTA-PTE Research Group for Selective Chemical Syntheses, University of Pécs, H-7622 Pécs, Hungary
2
Department of Inorganic Chemistry, University of Pécs, H-7622 Pécs, Hungary
Current address: Ifjúság útja 6., H-7624 Hungary.
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Academic Editor: György Keglevich
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)
Full-Text   |   PDF [2756 KB, uploaded 12 December 2018]   |  

Abstract

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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