Study of amino- and pyridyl-containing zinc(II) and cadmium(II) complexes by molecular mechanics using a force field based on the Gillespie-Kepert modelстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A new approach combining the molecular mechanics (MM) method and the Gillespie-Kepert model was applied to calculate the geometry and strain energy of zinc(II) and cadmium(II) complexes with amino-and pyridyl-containing ligands. High accuracy of calculations of the geometry was demonstrated for more than 20 complexes of these metals. Typical r.m.s. deviations between the calculated and experimental values (X-ray diffraction analysis) were 0.02 Angstrom for bond lengths, 2 degrees for bond angles, and 4 degrees for torsion angles. The size-match selectivity of several macrocycles and polydentate open-chain ligands was studied. Correlations between the calculated strain energies of metal complexes and the experimental values of their stability constants and enthalpies of formation are discussed.