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

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DOIResolve DOI: http://doi.org/10.1007/s00894-012-1448-6
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TypeArticle
Journal titleJournal of Molecular Modeling
ISSN1610-2940
0948-5023
Volume18
Issue9
Pages43894396; # of pages: 8
SubjectMagnesium cation; Substituent effect; DFT; Interaction enthalpy
AbstractThe affinities of Mg2+ 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 R2C=O and (RPh)2C=O], where R = NH2, OCH3, OH, CH3, H, F, Cl, Br, CN, or NO2). In the (RPh)2CO 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 Mg2+ 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 Mg2+ 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.
Publication date
LanguageEnglish
AffiliationNational Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NPARC number21268374
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Record identifier27871c2c-cfc4-4b72-bea9-cd27d4e0c2dc
Record created2013-07-04
Record modified2016-05-09
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