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

页码：1669 / 1673

页数：5

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