Abstract
AbstractBond length and atomic charges are calculated for L2M and L2M2+ complexes, as well as dissociation energies in vacuum for the complexes, with semiempiric ZINDO1 and PM3 methods, and with ab initio method with 3‐21G and 6‐31G* basis sets. Here, L are CH3COO−, CH3OSO, ethylenediol and 1,4‐dioxane; M2+ are Ca2+ and Mg2+. Geometries for CH3COO− and 1,4‐dioxane are in fair agreement with X‐ray crystallographic data. Dissociation energies calculated by ab initio, are in the range of 200–500 kcal/mol, generally larger for Mg2+ then for Ca2+‐complexes. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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