title: Microhydration of the magnesium(II) acetate cation in the gas phase.
abstract: Electrospray ionization of aqueous solutions of magnesium(II) acetate leads to microhydrated magnesium acetate cations of the type [(CH(3)COO)(2m-1)Mg(m)(H(2)O)(n)](+) with m = 1-4 and n = 0-4, which are characterized by mass spectrometry and, for the cluster with three water molecules, also by infrared multiphoton dissociation spectroscopy. Density functional theory is used to determine the energies of microhydration for the mononuclear species [(CH(3)COO)Mg(H(2)O)(n)](+) with n = 0-6 and the associated changes in molecular structure. While bidentate coordination of the acetato ligand is generally preferred, at higher values of n, a switch to a monodentate coordination becomes energetically competitive.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
authors.forename: Jana
authors.initials: J
authors.lastname: Paterová
authors.forename: Jan
authors.initials: J
authors.lastname: Heyda
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Shaffer
authors.forename: Ágnes
authors.initials: Á
authors.lastname: Révész
authors.forename: Emilie L
authors.initials: EL
authors.lastname: Zins
authors.forename: Detlef
authors.initials: D
authors.lastname: Schröder
mesh_terms: D000085:Acetates / Q000737:chemistry*; D002413:Cations, Divalent / Q000737:chemistry; D005740:Gases / Q000737:chemistry*; D008024:Ligands; D008274:Magnesium / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D014867:Water / Q000737:chemistry*
chemical_list: D000085:Acetates; D002413:Cations, Divalent; D005740:Gases; D008024:Ligands; D009942:Organometallic Compounds; D012996:Solutions; D014867:Water; D008274:Magnesium