The influence of heteroligands on the reactivity of Ni2+ in solution

被引：25
|
作者：
Schwenk, CF [1 ]
Hofer, TS [1 ]
Randolf, BR [1 ]
Rode, BM [1 ]
机构：
[1] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Dept Theoret Chem, A-6020 Innsbruck, Austria
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2005年 / 7卷 / 08期
关键词：
D O I：
10.1039/b419072f
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：
Quantum-mechanics based molecular dynamics simulations were used to investigate mono-, di-, tri- and tetraamino Ni2+ complexes in water. The simulations show an enormous influence of heteroligands on the reactivity of the first solvation shell of the Ni2+ ion. Comparing O-17-NMR measurements of identical systems with our simulation results shows a 10 4 times higher mobility of water molecules in the first solvation shell obtained from QM/MM MD simulations strongly affecting biochemically important properties of Ni2+ in the aqueous environment in living organisms.
引用
收藏
页码：1669 / 1673
页数：5
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