Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution: Ab Initio RISM-SCF Study†
Equilibrium and Nonequilibrium Solvation Structure of Hexaammineruthenium (II, III) in Aqueous Solution: Ab Initio RISM-SCF Study†
复制标题
水溶液中六氨合钌 (II, III) 的平衡和非平衡溶剂化结构：从头算 RISM-SCF 研究†
DOI：
10.1021/jp012760h
复制
发表时间：
2002
影响因子：
2.9
通讯作者：
F. Hirata
中科院分区：
文献类型：
--
作者：
Hirofumi Sato;F. Hirata
用RISM−自洽场方法研究了电子转移反应中的关键物种[Ru(NH3)6]2+和[Ru(NH3)6]3+在水溶液中的电子结构和溶剂化结构。我们发现，氧化过程中Ru离子上的有效电荷变化不大，电子主要损失在配体基团上。这些络合物周围的电势波动在线性响应范围内被很好地描述，尽管观察到了一些非线性效应。
The electronic and solvation structures of the metal complexes in aqueous solutions, [Ru(NH3)6]2+ and [Ru(NH3)6]3+, which are key species in electron-transfer reactions, are studied by using RISM−SCF method. We have found that the effective charge on the ruthenium ion does not change so much on the process of oxidation, and the electron is lost mainly from the ligand groups. The electrical potential fluctuations around these complexes are nicely described within a linear-response regime, though some nonlinear effect is observed.