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基于含硅烷/锗烷基团的氮杂环的受阻路易斯酸碱对捕获二氧化碳

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

作者信息

Ferrer Maxime, Alkorta Ibon, Elguero José, Oliva-Enrich Josep M

机构信息

Instituto de Química Médica (CSIC), Juan de la Cierva, 3, 28006 Madrid, Spain.

PhD Programme in Theoretical Chemistry and Computational Modelling, Doctoral School, Universidad Autónoma de Madrid, 28049 Madrid, Spain.

出版信息

J Phys Chem A. 2021 Aug 19;125(32):6976-6984. doi: 10.1021/acs.jpca.1c04787. Epub 2021 Aug 10.

DOI:10.1021/acs.jpca.1c04787
PMID:34375528
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8389994/
Abstract

Frustrated Lewis pairs (FLPs) based on nitrogen heterocycles (pyridine, pyrazole, and imidazole) with a silane or germane group in the α-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 CO by the FLP and favor the formation of adducts.

摘要

基于氮杂环（吡啶、吡唑和咪唑）且在氮原子的α位带有硅烷或锗烷基团的受阻路易斯酸碱对（FLP）已被视为捕获二氧化碳的潜在分子。在反应过程中已表征出三个驻点：一个预反应复合物、一个加合物极小值以及连接它们的过渡态。已考虑了外部（溶剂）或内部（羟基）电场对反应过程的影响。在这两种情况下，都有可能改善FLP与CO络合的动力学和热力学，并有利于加合物的形成。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77d2/8389994/f6d29dafa56d/jp1c04787_0010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77d2/8389994/8175609ae894/jp1c04787_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77d2/8389994/d4353c54f355/jp1c04787_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77d2/8389994/5c74d3826f3b/jp1c04787_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77d2/8389994/36879535a4ab/jp1c04787_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/77d2/8389994/f6d29dafa56d/jp1c04787_0010.jpg

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