What is it about?
B3LYP/6-31+G(d,p) calculations are employed to compute the interactions between a set of neutral molecules with the dication Mg2+. The interaction energy is further decomposed into contributions from covalent and ionic interactions.
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Why is it important?
Our results clearly indicate a trend in the set of molecules we studied. Ionic interaction decrease along the set while covalent interactins are less sensitive to change in the ligand.
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This page is a summary of: DFT studies of imino and thiocarbonyl ligands with the pentaaqua Mg2+ cation: affinity and associated parameters, Journal of Molecular Modeling, March 2013, Springer Science + Business Media,
DOI: 10.1007/s00894-013-1811-2.
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