Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase
The Journal of Physical Chemistry A2011Vol. 115(25), pp. 6813–6819
Citations Over TimeTop 11% of 2011 papers
Jana Paterová, Jan Heyda, Pavel Jungwirth, Christopher J. Shaffer, Ágnes Révész, Émilie‐Laure Zins, Detlef Schröder
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.
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