Structure and dynamics of La(III) in aqueous solution - An ab initio QM/MM MD approach

被引：28

作者：

Hofer, Thomas S. ^{[1
]}

Scharnagl, Harald ^{[1
]}

Randolf, Bernhard R. ^{[1
]}

Rode, Bernd M. ^{[1
]}

机构：

[1] Univ Innsbruck, Theoret Chem Div, Inst Gen Inorgan & Theoret Chem, A-6020 Innsbruck, Austria

来源：

CHEMICAL PHYSICS | 2006年 / 327卷 / 01期

基金：

奥地利科学基金会;

关键词：

QM/MM MD simulation; hydrated La(III); solution dynamics;

D O I：

10.1016/j.chemphys.2006.03.045

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio QM/MM MD simulations have allowed to clarify some of the ambiguities arising from various studies on the hydrated La(III) ion. Both nine- and ten-coordinated hydrates co-exist and interchange in a dissociative process on the nano- or even subnano-second scale, and thus much faster than any other trivalent main group or transition metal ions. The weak ion-ligand bond (53 N/m) supplies a reasonable explanation for it. The simulation results for La(III) are also compared to those for the isoelectronic ions Cs(I) and Ba(II) obtained by the same ab initio MD procedure, leading to conclusions on the influence of central ion charge on structural and dynamic properties of hydrate complexes. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：31 / 42

页数：12

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