Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N-Heterocycles with Silane/Germane Groups

被引：20

作者：

Ferrer, Maxime ^{[1
,2
]}

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

Oliva-Enrich, Josep M. ^{[3
]}

机构：

[1] Inst Quim Med CSIC, Madrid 28006, Spain

[2] Univ Autonoma Madrid, Doctoral Sch, PhD Programme Theoret Chem & Computat Modelling, E-28049 Madrid, Spain

[3] Inst Quim Fis Rocasolano CSIC, Madrid 28006, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2021年 / 125卷 / 32期

关键词：

CO2; CAPTURE; BASIS-SETS; COMPLEXES; SOLVENT; ACTIVATION; CARBENES; HYDROBORATION; STABILITY; SPECTRUM; FLUORIDE;

D O I：

10.1021/acs.jpca.1c04787

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：

Frustrated Lewis pairs (FLPs) based on nitrogen heterocycles (pyridine, pyrazole, and imidazole) with a silane or germane group in the alpha-position of a nitrogen atom have been considered as potential molecules to sequestrate carbon dioxide. Three stationary points have been characterized in the reaction profile: a pre-reactive complex, an adduct minimum, and the transition state connecting them. The effect of external (solvent) or internal (hydroxyl group) electric fields in the reaction profile has been considered. In both cases, it is possible to improve the kinetics and thermodynamics of the complexation of CO2 by the FLP and favor the formation of adducts.

引用

页码：6976 / 6984

页数：9

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