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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Autores: Ferrer, Maxime, Alkorta, Ibon, Elguero, José, Oliva, José M.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/250179
Acceso en línea:http://hdl.handle.net/10261/250179
Access Level:acceso abierto
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spelling Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane GroupsFerrer, MaximeAlkorta, IbonElguero, JoséOliva, José M.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.This work was carried out with the financial support from the Ministerio de Ciencia, Innovación y Universidades (PGC2018- 094644-B-C22) and Comunidad Autónoma de Madrid (P2018/EMT-4329 AIRTEC-CM). Thanks are also given to the CTI (CSIC) for their continued computational supportPeer reviewedAmerican Chemical SocietyMinisterio de Ciencia, Innovación y Universidades (España)Comunidad de MadridFerrer, MaximeAlkorta, Ibon [0000-0001-6876-6211]Elguero, José [0000-0002-9213-6858]Oliva-Enrich, Josep M. [0000-0001-9108-8615]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/250179reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C22P2018/EMT-4329 AIRTEC-CMhttps://doi.org/10.1021/acs.jpca.1c04787Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2501792026-05-22T06:33:51Z
dc.title.none.fl_str_mv Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
title Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
spellingShingle Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
Ferrer, Maxime
title_short Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
title_full Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
title_fullStr Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
title_full_unstemmed Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
title_sort Sequestration of Carbon Dioxide with Frustrated Lewis Pairs Based on N‑Heterocycles with Silane/Germane Groups
dc.creator.none.fl_str_mv Ferrer, Maxime
Alkorta, Ibon
Elguero, José
Oliva, José M.
author Ferrer, Maxime
author_facet Ferrer, Maxime
Alkorta, Ibon
Elguero, José
Oliva, José M.
author_role author
author2 Alkorta, Ibon
Elguero, José
Oliva, José M.
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Comunidad de Madrid
Ferrer, Maxime
Alkorta, Ibon [0000-0001-6876-6211]
Elguero, José [0000-0002-9213-6858]
Oliva-Enrich, Josep M. [0000-0001-9108-8615]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description 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.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/250179
url http://hdl.handle.net/10261/250179
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C22
P2018/EMT-4329 AIRTEC-CM
https://doi.org/10.1021/acs.jpca.1c04787
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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