Quantum-chemical modeling of possible reactions of Roussin's red esters with aryl ligands in DMSO solution

被引：5
|
作者：
Emel'yanova, N. S. [1 ]
机构：
[1] Russian Acad Sci, Inst Problems Chem Phys, 1 Prosp Akad Semenova, Chernogolovka 142432, Moscow Region, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2018年 / 67卷 / 08期
关键词：
Roussin's red esters; quantum chemical calculations; TPSSh; NO-donor activity; polarizable continuum model (PCM); IRON NITROSYL COMPLEX; NO-DONOR ACTIVITY; NITRIC-OXIDE;
D O I：
10.1007/s11172-018-2221-5
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Possible reactions of Roussin's red esters [Fe-2(mu-SC6H4R)(2)(NO)(4)], where R = H, o-NH2, m-NO2, m-OH, or m-NH2, in DMSO solution were investigated by quantum chemical modeling. It was shown that in these systems, numerous reactions can occur, including NO donation, ligand substitution, and decomposition into mononuclear iron nitrosyl complexes. The resulting compounds are also NO donors.
引用
收藏
页码：1330 / 1334
页数：5
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