A theoretical study of the interaction of magnesium (II) and two malonate ions

Autor:	K.E. Gottschalk, Lee G. Pedersen, K.A. Koehler, Richard G. Hiskey
Rok vydání:	1981
Předmět:	CNDO/2 chemistry.chemical_compound Malonate chemistry Magnesium Inorganic chemistry chemistry.chemical_element Physical and Theoretical Chemistry Condensed Matter Physics Biochemistry Ion
Zdroj:	Journal of Molecular Structure: THEOCHEM. 85:337-342
ISSN:	0166-1280
DOI:	10.1016/0166-1280(81)85033-6
Popis:	Quantum mechanical calculations at the STO—3G and CNDO level have been carried out on the Mg +2 /2 (malonate) − complex with the malonate ion held rigidly in its lowest energy conformation. The STO—3G calculations show that the configuration of lowest energy is that in which only one carboxyl from each malonate interacts with the Mg 2+ rather than all four carboxyls interacting symmetrically.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::bc8a5c2ae7396b079be666b76f8e07de https://doi.org/10.1016/0166-1280(81)85033-6 Zobrazit plný text záznamu