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Comparative Study of some ionic bridges implying calcium and magnesium cations by computational methods.

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: V.Careja, M.Mracec, L.Sayti, E.Sisu,R.Tudose, Z.Simon

Editorial: academiei, Rev. Roum. Chim., 51(5), p.379-383 , 2006.

Rezumat:

Geometry, electronic structure and energetic calculations were performed with semiempiric and ab initio methods of
the Hyperchem package for ML2 and M2+L2 complexes possibly implied in ionic bridges mediating glycan-glycan
interactions (M: Ca2+ and Mg2+, L: acetate, methylsulphate, etandiol, 1,4-dioxane). Calculated dissociation energies,
in vacuum, for ML2 complexes with anions as ligands are in the range of 400-600 kcal/mol and 150-300 kcal/mol for
etheric and alcoholic O-atoms as ligands, by ab initio methods. Geometries for acetate ion and 1,4-dioxane, as calculated by
ab initio methods, are in good agreement with available X-ray crystallographic data.

Cuvinte cheie: dissociation energies,ab initio methods.