Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands.

Journal of Molecular Modeling
Leonardo Moreira da CostaJosé Walkimar de M Carneiro

Abstract

The affinities of Mg(2+) for various substituted carbonyl ligands were determined at the DFT (B3LYP/6-31+G(d)) and semi-empirical (PM6) levels of theory. Two sets of carbonyl ligands were studied: monosubstituted [aldehydes R-CHO and RPh-CHO] and homodisubstituted [ketones R(2)C=O and (RPh)(2)C=O], where R = NH(2), OCH(3), OH, CH(3), H, F, Cl, Br, CN, or NO(2)). In the (RPh)(2)CO case, the R group was bonded to the para position of a phenyl ring. The enthalpies of interaction between the ligands and a pentaaquomagnesium(II) complex were calculated to determine the affinity of each ligand for the Mg(2+) cation and to correlate with geometrical and electronic parameters. These parameters exhibited the same trends for all of the ligands studied, showing that the affinity of Mg(2+) for electron-donating ligands is higher than its affinity for electron-withdrawing ligands. In the complexes, electron-donating groups increase both the electrostatic and the covalent components of the Mg-ligand interaction. This behavior correlates with the Mg-O(carbonyl) distance and the ligand electron-donor strength.

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Citations

Feb 10, 2017·Journal of Molecular Modeling·Daniel Garcez S QuattrociocchiLeonardo Moreira da Costa
Jul 29, 2020·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Xiaolong XuBart De Spiegeleer
Jan 10, 2018·Journal of Molecular Modeling·Victor Hugo Malamace da SilvaGlaucio Braga Ferreira
May 22, 2020·Journal of Molecular Modeling·Victor Hugo Malamace da SilvaGlaucio Braga Ferreira
Jul 27, 2021·Inorganic Chemistry·Ransel BarzagaSergio Díaz-Tendero

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