Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase

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• 作者：Jana Paterova虂 ; Jan Heyda ; Pavel Jungwirth ; Christopher J. Shaffer ; A虂gnes Re虂ve虂sz ; Emilie L. Zins ; Detlef Schro虉der
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：June 30, 2011
• 年：2011
• 卷：115
• 期：25
• 页码：6813-6819
• 全文大小：877K
• 年卷期：v.115,no.25(June 30, 2011)
• ISSN：1520-5215

文摘

Electrospray ionization of aqueous solutions of magnesium(II) acetate leads to microhydrated magnesium acetate cations of the type [(CH₃COO)_2m鈭?Mg_m(H₂O)_n]⁺ with m = 1鈭? and n = 0鈭?, 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 [(CH₃COO)Mg(H₂O)_n]⁺ with n = 0鈭? 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.