Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands

被引：3

作者：

Krapivin, Vladimir B. ^{[1
]}

Luzhkov, Victor B. ^{[1
,2
]}

Sanina, Natalia A. ^{[1
,2
]}

Aldoshin, Sergey M. ^{[1
,2
]}

机构：

[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia

[2] Moscow MV Lomonosov State Univ, Dept Fundamental Physicochem Engn, Moscow 119991, Russia

来源：

MENDELEEV COMMUNICATIONS | 2022年 / 32卷 / 04期

关键词：

iron complexes; sulfur complexes; nitrosyl complexes; thioformaldehyde; density functional theory; hydrolysis; chemical hardness; NITRIC-OXIDE; HYDROLYSIS;

D O I：

10.1016/j.mencom.2022.07.010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mechanisms of hydrolysis of a model cationic dinitrosyl iron complex with a prototypic thioformaldehyde ligand have been studied using the density functional theory and polarizable continuum water model. The free-energy calculations have predicted that the associative mechanism of the thioformaldehyde ligand removal has a similar to 34 kJ mol(-1) lower activation barrier in water than the dissociative mechanism. The additional estimates of chemical hardness have provided useful qualitative characterization of the thio ligands binding.

引用

页码：457 / 459

页数：3

共 29 条

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