Molecular modeling of some calcium and magnesium ionic bridges

Autor:	Valentin Careja, Simona Gabriela Muntean, Zeno Simon, Ludovic Sayti, Mircea Mracec
Rok vydání:	2007
Předmět:	Molecular model Chemistry Magnesium Ab initio chemistry.chemical_element Ionic bonding Crystallographic data Calcium Condensed Matter Physics Atomic and Molecular Physics and Optics Dissociation (chemistry) Bond length Crystallography Physical and Theoretical Chemistry
Zdroj:	International Journal of Quantum Chemistry. 107:1714-1718
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.21272
Popis:	Bond 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
Databáze:	OpenAIRE
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