title: Theoretical study of magnesium fluoride in aqueous solution.
abstract: A series of magnesium fluorides (MgF(n)(2-n)), multiply charged anions, in the gas phase and in aqueous solution were theoretically studied with a hybrid approach of quantum chemistry and statistical mechanics, called RISM-SCF-SEDD theory. In the gas phase, MgF(3)(-) is the most stable species among the complexes (n = 1-6). In contrast, due to compensation between the intramolecular energy and solvation free energy, the stabilities of a number of complexes with different n are comparable in aqueous solution. Based on accurate evaluation of free energy change, the mole fraction of MgF(4)(2-) is the highest in the range from pF = 2.0 to 3.0 of aqueous solution. This is consistent with the available PDB data of the enzymes that catalyze the phosphoryl transfer reactions. The hydration structures of magnesium fluorides obtained by RISM-SCF-SEDD theory provide insight into their structural changes from the gas phase to aqueous solution.
authors.affiliation: Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan.
authors.forename: Naoto
authors.initials: N
authors.lastname: Shibata
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Sato
authors.forename: Shigeyoshi
authors.initials: S
authors.lastname: Sakaki
authors.forename: Yuji
authors.initials: Y
authors.lastname: Sugita
mesh_terms: D005459:Fluorides / Q000737:chemistry*; D017616:Magnesium Compounds / Q000737:chemistry*; D008956:Models, Chemical; D012996:Solutions; D014867:Water / Q000737:chemistry*
chemical_list: D017616:Magnesium Compounds; D012996:Solutions; D014867:Water; C031288:magnesium fluoride; D005459:Fluorides