DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex

被引：0

作者：

Ustynyuk, Leila Yu. ^{[1
]}

Shestakov, Alexander F. ^{[2
]}

机构：

[1] M V Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia

[2] Russian Acad Sci, Fed Res Ctr Problems Chem Phys & Med Chem, Chernogolovka 142432, Moscow, Russia

来源：

MENDELEEV COMMUNICATIONS | 2023年 / 33卷 / 05期

关键词：

Cr-III complexes; carbon dioxide; epoxides; DFT; modeling; COPOLYMERIZATION; CO2;

D O I：

10.1016/j.mencom.2023.09.006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mechanism of the carbon dioxide and alkene oxide reaction catalyzed by the pentagonal-bipyramidal Cr-III complex, dichloro [2,6-diacetylpyridine bis(benzoylhydrazone)(1-)] chromium, includes the steps of sequential binding of the epoxide molecule, chloride ion and CO2 with the catalytic particle and subsequent cyclization, accompanied by dissociation of Cl-. The solvent effect is important for the formation of the cyclic carbonate product.

引用

页码：611 / 613

页数：3

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