Copper(I) catalyzed CO2 transformation: A density functional theory investigation

被引：0

作者：

Qi, Mengyu ^{[1
]}

Tang, Chuankai ^{[1
]}

Zhou, Zhong-jun ^{[2
]}

Ma, Fang ^{[1
]}

机构：

[1] Huaibei Normal Univ, Sch Chem & Mat Sci, Huaibei 235000, Peoples R China

[2] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2020年 / 1175卷

基金：

中国国家自然科学基金;

关键词：

CO2; transformation; Cu catalysis; Nucleophilic reaction; CARBON-DIOXIDE; HYDROGENATION; CARBOXYLATION; REDUCTION; METHANOL; COMPLEX; BORANE; GAS;

D O I：

10.1016/j.comptc.2020.112745

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：

A new Cu(I) catalyzed CO2 transformation is investigated by using density functional theory. The new copper-catalyzed CO2 transformation utilizes the negative ions H-/OH- of the complex CuH/CuOH with the ligand 6,6''-bis(2,4,6-trimethylanilido) terpyridine (H-2(TpyNMes)), unlike the conventional coordination of CO2 to Cu. We find that the inactive CO2 can react with negative ions H-/OH- through a nucleophilic reaction to obtain respective product HCOOH/H2CO3, and the predicted rate-determining free energy barriers are 8.38 and 24.31 kcal/mol for negative ions H- and OH-, respectively. W e expect that this work can provide an alternative of the CO2 transformation.

引用

页数：7

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