Charge Transfer Models of Zinc and Magnesium in Water

Autor:	Steven W. Rick, Marielle Soniat, Lisa Hartman
Rok vydání:	2015
Předmět:	Aqueous solution Chemistry Magnesium Solvation chemistry.chemical_element Interaction energy Zinc Force field (chemistry) Computer Science Applications Ion Chemical physics Physical and Theoretical Chemistry Atomic physics Quantum
Zdroj:	Journal of Chemical Theory and Computation. 11:1658-1667
ISSN:	1549-9626 1549-9618
Popis:	Quantum mechanical studies point to the importance of polarization and charge transfer (CT) in zinc binding. A new CT force field is used to study these effects in ion-water dimers and in aqueous solution. Quantum mechanics calculations are carried out to determine amounts of CT. Models for zinc and magnesium are parametrized to reproduce solvation structure, hydration free energy, and CT properties. The new models are subjected to energy decomposition, in which the effects of polarization and CT are investigated. The importance of these multibody interactions in the liquid is also considered. We find that, for divalent cations, polarization and charge transfer both strongly affect binding to water. Though polarization increases the internal (self) energy of water and ions, this is more than compensated for by a stronger ion-water interaction energy. The direction of the charge transfer from the water to the cation weakens the ion-water interaction; this increase in energy is counteracted by a decrease in the system energy due to electron delocalization.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc3fd8c554882274a5093924b62c06ed https://doi.org/10.1021/ct501173n Zobrazit plný text záznamu