Quantum-Chemical Study of Hydration Effects for Monomethylmercury, -Cadmium, and -Zinc Cations

Autor:	V. A. Shagun, Yu. L. Frolov, S. G. Shevchenko
Rok vydání:	2003
Předmět:	inorganic chemicals Inorganic Chemistry Quantum chemical Cadmium chemistry Aqueous medium Inorganic chemistry Materials Chemistry chemistry.chemical_element Zinc Physical and Theoretical Chemistry Quantum chemistry Mercury (element)
Zdroj:	Journal of Structural Chemistry. 44:736-740
ISSN:	0022-4766
Popis:	The mechanism of formation of the polyhydrate environment of monomethylmercury, -cadmium, and -zinc cations is investigated by MP2, SVWN5, and B3LYP quantum-chemical methods using the LANL2DZ basis (ExtraBasis). An anomalously high stability of the monomethylmercury cation in aqueous media is explained by the increased donor ability of the mercury atom affecting the formation of an inner-spheric polyhydrate environment, stabilizing both the cation and the Hg–C bond. The cadmium and zinc analogs of the mercury cation do not possess this property.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ac5f1ca9c3e75dad7f97acd78a376278 https://doi.org/10.1023/b:jory.0000029808.94729.d5 Zobrazit plný text záznamu Plný text ve formátu PDF