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.
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页数：8
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