Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion

被引：0

作者：

de Lima Batista, Ana Paula ^{[1
]}

de Oliveira-Filho, Antonio G. S. ^{[1
]}

Braga, Ataualpa A. C. ^{[2
]}

机构：

[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, BR-14040901 Ribeirao Preto, SP, Brazil

[2] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP, Brazil

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2020年 / 139卷 / 03期

基金：

巴西圣保罗研究基金会;

关键词：

CO2; conversion; Early transition metal complexes; Scandium; NHO ligands; DFT; CARBON-DIOXIDE; TRANSITION-METAL; CARBENE COMPLEXES; BASIS-SETS; ACTIVATION; CATALYSIS; REACTIVITY; SEQUESTRATION; STABILIZATION; SUBSTITUENT;

D O I：

10.1007/s00214-019-2528-9

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：

The transformation of CO2 to more reactive and value-added chemical species is a crucial way of reducing environmental impact. The CO2 + M+ -> MO+ + CO reaction, with M = transition metal, is an important channel in gas phase, and it has been accomplished by the Sc+ species. Besides being a better choice for sustainable transformations, early transition metals, such as scandium, can open new routes for a variety of novel reactions. In this context, DFT calculations are employed to explore N-heterocyclic olefins (NHOs) molecules as a ligand for scandium complexes in the CO2 to CO reduction. As revealed by the energetics of the process, the described NHO-Sc systems are able to convert CO2 to CO in an exoergic way, therefore showing great potential for CO2 conversion.

引用

页数：8

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