Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic.
J Phys Chem A. 2011 Jun 30;115(25):6813-9. doi: 10.1021/jp110463b. Epub 2011 Apr 6.
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.
水溶液中乙酸镁的电喷雾电离会导致形成[(CH3COO)2(m-1)Mg(m)(H2O)n]+的微水合乙酸镁阳离子，其中 m = 1-4，n = 0-4，这可以通过质谱法来表征，对于具有三个水分子的簇，也可以通过红外多光子解离光谱法来表征。密度泛函理论用于确定单核物种[(CH3COO)Mg(H2O)n]+的微水合能(n = 0-6)以及相关的分子结构变化。尽管乙酰氧配体的双齿配位通常是优选的，但在 n 值较高时，单齿配位的转变在能量上具有竞争力。
