Department of Chemistry, Umeå University, Umeå, Sweden.
Dalton Trans. 2018 Oct 2;47(38):13602-13607. doi: 10.1039/c8dt02342e.
Density functional theory is used to explore the locus and consequences of protonation in [Zn4(HO)2(PW9O34)2]10-. The results are used to explain recent observations regarding the contrasting pH effects on the water-ligand exchange in [Mn4(H2O)2(P2W15O56)2]16- and [Co4(H2O)2(P2W15O56)2]16-, and the general effect of protonation on solvent exchange in metal oxides is discussed.
密度泛函理论被用于探究[Zn4(HO)2(PW9O34)2]10-中质子化的位置和结果。这些结果被用来解释最近关于[Mn4(H2O)2(P2W15O56)2]16-和[Co4(H2O)2(P2W15O56)2]16-中水分子配体交换的 pH 效应的对比以及质子化对金属氧化物中溶剂交换的一般影响。
