Theoretical study of the 2:1 Mg2+ and Ca2+ complexes of ionophore A23187

Autor:	Alberte Pullman, Nohad Gresh
Rok vydání:	2009
Předmět:	Crystal Crystallography Range (particle radiation) Solvation shell Chemistry Ligand Computational chemistry Ionophore Molecule Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics and Optics Ion
Zdroj:	International Journal of Quantum Chemistry. 24:215-229
ISSN:	1097-461X 0020-7608
Popis:	A theoretical study based on the X-ray coordinates has been performed to compare the stability of the Ca2+ and Mg2+ complexes of ionophore A23187. The calculations show that the presence of the water molecule which is observed in the crystal of the Ca2+ complex as a seventh ligand to the ion is necessary to bring the stability of this complex in the range of that of the Mg2+ complex. They show further that two other water molecules may be bound to the first one in a second solvation shell of the Ca2+ complex. The additional stabilization energy brought about by these two molecules stabilizes the Ca2+ complex with respect to the Mg2+ complex. Electrostatic properties of the complexes are discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e72f1c5b5e22babf4dc6f8859c41539e https://doi.org/10.1002/qua.560240723 Zobrazit plný text záznamu Plný text