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

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 react...

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Bibliographic Details
Published in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 125; no. 32; pp. 6976 - 6984
Main Authors:	Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Oliva-Enrich, Josep M
Format:	Journal Article
Language:	English
Published:	American Chemical Society 19-08-2021
Subjects:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online Access:	Get full text
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Summary:	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 CO2 by the FLP and favor the formation of adducts.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1089-5639 1520-5215
DOI:	10.1021/acs.jpca.1c04787