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Interactions Between Alkaline Earth Cations and Oxo Ligands. DFT Study of the Affinity of the Mg²+ Cation for Phosphoryl Ligands

Overview
Journal J Mol Model
Publisher Springer
Specialty Molecular Biology
Date 2010 Dec 17
PMID 21161556
Citations 5
Authors
Leonardo Moreira da Costa
Jose Walkimar de Mesquita Carneiro
Lilian Weitzel Coelho Paes
Affiliations
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Abstract

DFT (B3LYP/6-31+G(d)) calculations of Mg(2+) affinities for a set of phosphoryl ligands were performed. Two types of ligands were studied: a set of trivalent [O = P(R)] and a set of pentavalent phosphoryl ligands [O = P(R)(3)] (R = H, F, Cl, Br, OH, OCH(3), CH(3), CN, NH(2) and NO(2)), with R either bound directly to the phosphorus atom or to the para position of a phenyl ring. The affinity of the Mg(2+) cation for the ligands was quantified by means of the enthalpy for the substitution of one water molecule in the [Mg(H(2)O)(6)](2+) complex for a ligand. The enthalpy of substitution was correlated with electronic and geometric parameters. Electron-donor groups increase the interaction between the cation and the ligand, while electron-acceptor groups decrease the interaction enthalpy.

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