Estimation of the pKa values of water ligands in transition metal complexes using density functional theory with polarized continuum model solvent corrections

Dalton Transactions : an International Journal of Inorganic Chemistry
Ronan Gilson, Marcus C Durrant

Abstract

The deprotonation energies of the water ligands in a set of 40 d-block metal complexes have been calculated using density functional theory with polarized continuum model solvent corrections. The complexes include 13 aqua ions [M(OH(2))(n)](2+/3+) and a variety of aqua complexes with organic co-ligands, whose experimental pK(a) values have been reported in the literature. For comparison, the deprotonation energies of a set of 60 organic and inorganic molecules with experimental pK(a) values ranging from -25 (HSbF(6)) to +52 (C(2)H(6)) have also been calculated. Three different classes of acids are identified as giving different slopes in plots of pK(a) versus deprotonation energies; namely non-hydroxy acids, hydroxy acids, and the metal complexes. The correlation coefficients for the straight lines obtained for these three classes are 0.96, 0.97 and 0.92 respectively. Better correlations are found for sub-sets of the complexes, such as the 31 first row complexes (correlation coefficient 0.95).For several of the complexes, comparison of the calculated and observed pK(a) values, together with changes in the geometry upon optimization, offer new insights into the possible solution structures. It is concluded that DFT calculations ...Continue Reading

References

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Citations

Apr 27, 2010·The European Physical Journal. E, Soft Matter·M Aguilella-Arzo, V M Aguilella
Jan 13, 2015·Journal of the American Chemical Society·Debanjan Dhar, William B Tolman
Jul 30, 2011·Journal of Molecular Graphics & Modelling·Poh Yin ChanMarcus C Durrant
Dec 10, 2014·Journal of the American Chemical Society·Mohit ChawlaLuigi Cavallo
Apr 9, 2014·The Journal of Physical Chemistry. B·Steven V JeromeRichard A Friesner
Dec 19, 2016·Chemical Communications : Chem Comm·Leea A StottJeffrey J Warren
May 23, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Marcus C Durrant
Nov 15, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Peter CombaMichael Westphal
Oct 21, 2014·Journal of Computational Chemistry·Gegham Galstyan, Ernst-Walter Knapp
Nov 23, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Riya BagSanchita Goswami
Jul 6, 2018·Journal of Molecular Modeling·Andrey M KuznetsovGregory V Korshin
Aug 20, 2019·Chemical Communications : Chem Comm·Zachary ThammavongsyJenny Y Yang
Oct 28, 2019·Chemical Communications : Chem Comm·Longteng TangChong Fang
Feb 8, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Florent PannetierGilles Frison
Nov 2, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Stephanie HochreutherRudi van Eldik
May 8, 2018·Chemical Science·Juliet F Khosrowabadi KotykJenny Y Yang
Dec 17, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Manuel BonioloMarcus Lundberg
Feb 7, 2018·Journal of Inorganic Biochemistry·Calvin J YoungStefan Siemann
Dec 21, 2017·The Journal of Physical Chemistry. a·Donghai YuShubin Liu

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