Next Article in Journal
Pilloin, A Flavonoid Isolated from Aquilaria sinensis, Exhibits Anti-Inflammatory Activity In Vitro and In Vivo
Previous Article in Journal
S5, a Withanolide Isolated from Physalis Pubescens L., Induces G2/M Cell Cycle Arrest via the EGFR/P38 Pathway in Human Melanoma A375 Cells
Previous Article in Special Issue
1-(N-Acylamino)alkyltriarylphosphonium Salts with Weakened Cα-P+ Bond Strength—Synthetic Applications
Article Menu

Export Article

Open AccessArticle
Molecules 2018, 23(12), 3176;

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

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
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]   |  


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

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top