Anion complexes of diborane derivatives inserted to benzene

The complexes formed between three molecules where the diboryl units (HBHBH) replace the CH moiety in benzene (BH, CBH, and CBH) and 10 anions (H, F, Cl, Br, OH, CCH, CH, CN, N, and CNO) have been studied using MP2 computational methods with the complete basis set (CBS) extrapolation scheme. The sta...

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Detalles Bibliográficos
Autores: López-Sánchez, Rubén, Oliva, José M., Alkorta, Ibon, Elguero, José
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/285301
Acceso en línea:http://hdl.handle.net/10261/285301
Access Level:acceso abierto
Palabra clave:anion complexes
diborane derivatives
Electron density shifts
MP2 calculation
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spelling Anion complexes of diborane derivatives inserted to benzeneLópez-Sánchez, RubénOliva, José M.Alkorta, IbonElguero, Joséanion complexesdiborane derivativesElectron density shiftsMP2 calculationThe complexes formed between three molecules where the diboryl units (HBHBH) replace the CH moiety in benzene (BH, CBH, and CBH) and 10 anions (H, F, Cl, Br, OH, CCH, CH, CN, N, and CNO) have been studied using MP2 computational methods with the complete basis set (CBS) extrapolation scheme. The stability of the complexes for a given anion increases with the number of diborane units in the molecules, and these energy values are correlated with the presence of different anions and number of diborane units. The electron density of the complexes has been characterized and analyzed using the quantum theory of atoms in molecules (QTAIM) and electron density shift (EDS) models.Comunidad de Madrid, Grant/Award Number:P2018/EMT-4329 AIRTEC-CM; Ministerio de Ciencia e Innovación, Grant/Award Numbers:PGC2018-094644-B-C22,PID2021-125207NB-C32John Wiley & SonsComunidad de MadridMinisterio de Ciencia e Innovación (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2022202220222022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/285301reponame: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-C22info:eu-repo/grantAgreement/MICINN/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C32http://dx.doi.org/10.1002/qua.26986Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2853012026-05-22T06:33:51Z
dc.title.none.fl_str_mv Anion complexes of diborane derivatives inserted to benzene
title Anion complexes of diborane derivatives inserted to benzene
spellingShingle Anion complexes of diborane derivatives inserted to benzene
López-Sánchez, Rubén
anion complexes
diborane derivatives
Electron density shifts
MP2 calculation
title_short Anion complexes of diborane derivatives inserted to benzene
title_full Anion complexes of diborane derivatives inserted to benzene
title_fullStr Anion complexes of diborane derivatives inserted to benzene
title_full_unstemmed Anion complexes of diborane derivatives inserted to benzene
title_sort Anion complexes of diborane derivatives inserted to benzene
dc.creator.none.fl_str_mv López-Sánchez, Rubén
Oliva, José M.
Alkorta, Ibon
Elguero, José
author López-Sánchez, Rubén
author_facet López-Sánchez, Rubén
Oliva, José M.
Alkorta, Ibon
Elguero, José
author_role author
author2 Oliva, José M.
Alkorta, Ibon
Elguero, José
author2_role author
author
author
dc.contributor.none.fl_str_mv Comunidad de Madrid
Ministerio de Ciencia e Innovación (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv anion complexes
diborane derivatives
Electron density shifts
MP2 calculation
topic anion complexes
diborane derivatives
Electron density shifts
MP2 calculation
description The complexes formed between three molecules where the diboryl units (HBHBH) replace the CH moiety in benzene (BH, CBH, and CBH) and 10 anions (H, F, Cl, Br, OH, CCH, CH, CN, N, and CNO) have been studied using MP2 computational methods with the complete basis set (CBS) extrapolation scheme. The stability of the complexes for a given anion increases with the number of diborane units in the molecules, and these energy values are correlated with the presence of different anions and number of diborane units. The electron density of the complexes has been characterized and analyzed using the quantum theory of atoms in molecules (QTAIM) and electron density shift (EDS) models.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2022
2022
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/10261/285301
url http://hdl.handle.net/10261/285301
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
info:eu-repo/grantAgreement/MICINN/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-125207NB-C32
http://dx.doi.org/10.1002/qua.26986
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
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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