Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide

High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CBH-obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborate anion CBH (-) and acting as Lewis acid (LA)-and Lewis...

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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:10261/252573
Acceso en línea:http://hdl.handle.net/10261/252573
Access Level:acceso abierto
Palabra clave:Lewis acid
Carborane
carbonium ylide
Tetrel bond
Quantum chemistry
Electron density
ELF
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spelling Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylideFerrer, MaximeAlkorta, IbonElguero, JoséOliva, José M.Lewis acidCarboranecarbonium ylideTetrel bondQuantum chemistryElectron densityELFHigh-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CBH-obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborate anion CBH (-) and acting as Lewis acid (LA)-and Lewis bases (LB) of different type; the electron donor groups in the tetrel bond feature carbon, nitrogen, oxygen, fluorine, silicon, phosphorus, sulfur, and chlorine atomic centres in neutral molecules as well as anions H, OH, and F. The empty radial 2pr vacant orbital on the carbon centre in CBH, which corresponds to the LUMO, acts as a Lewis acid or electron attractor, as shown by the molecular electrostatic potential (MEP) and electron localization function (ELF). The thermochemistry and topological analysis of the complexes {CBH:LB} are comprehensively analysed and classified according to shared or closed-shell interactions. ELF analysis shows that the tetrel C…X bond ranges from very polarised bonds, as in H11B11C:F to very weak interactions as in HBC…FH and HBC…O=C=O.This research was funded by Spanish MICINN, grant number CTQ2018-094644-B-C22 and Comunidad de Madrid, grant number P2018/EMT-4329 AIRTEC-CMMultidisciplinary Digital Publishing InstituteMinisterio de Ciencia, Innovación y Universidades (España)Comunidad de MadridConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2021202120212021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/252573reponame: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/CTQ2018-094644-B-C22P2018/EMT-4329 AIRTEC-CMhttp://dx.doi.org/10.3390/cryst11040391Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2525732026-05-22T06:33:51Z
dc.title.none.fl_str_mv Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
title Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
spellingShingle Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
Ferrer, Maxime
Lewis acid
Carborane
carbonium ylide
Tetrel bond
Quantum chemistry
Electron density
ELF
title_short Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
title_full Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
title_fullStr Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
title_full_unstemmed Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
title_sort Carboranes as lewis acids: Tetrel bonding in CB11H11 carbonium ylide
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
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Lewis acid
Carborane
carbonium ylide
Tetrel bond
Quantum chemistry
Electron density
ELF
topic Lewis acid
Carborane
carbonium ylide
Tetrel bond
Quantum chemistry
Electron density
ELF
description High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CBH-obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborate anion CBH (-) and acting as Lewis acid (LA)-and Lewis bases (LB) of different type; the electron donor groups in the tetrel bond feature carbon, nitrogen, oxygen, fluorine, silicon, phosphorus, sulfur, and chlorine atomic centres in neutral molecules as well as anions H, OH, and F. The empty radial 2pr vacant orbital on the carbon centre in CBH, which corresponds to the LUMO, acts as a Lewis acid or electron attractor, as shown by the molecular electrostatic potential (MEP) and electron localization function (ELF). The thermochemistry and topological analysis of the complexes {CBH:LB} are comprehensively analysed and classified according to shared or closed-shell interactions. ELF analysis shows that the tetrel C…X bond ranges from very polarised bonds, as in H11B11C:F to very weak interactions as in HBC…FH and HBC…O=C=O.
publishDate 2021
dc.date.none.fl_str_mv 2021
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/10261/252573
url http://hdl.handle.net/10261/252573
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/CTQ2018-094644-B-C22
P2018/EMT-4329 AIRTEC-CM
http://dx.doi.org/10.3390/cryst11040391
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
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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