Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes

© 2020 by the authors.

Detalles Bibliográficos
Autores: Alkorta, Ibon, Elguero, José, Oliva, José M.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/211414
Acceso en línea:http://hdl.handle.net/10261/211414
Access Level:acceso abierto
Palabra clave:Closo-carboranes
Hydrogen bonds
Halogen bonds
1-halobenzenes
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spelling Hydrogen vs. Halogen Bonds in 1-Halo-Closo-CarboranesAlkorta, IbonElguero, JoséOliva, José M.Closo-carboranesHydrogen bondsHalogen bonds1-halobenzenes© 2020 by the authors.A theoretical study of the hydrogen bond (HB) and halogen bond (XB) complexes between 1-halo-closo-carboranes and hydrogen cyanide (NCH) as HB and XB probe has been carried out at the MP2 computational level. The energy results show that the HB complexes are more stable than the XBs for the same system, with the exception of the isoenergetic iodine derivatives. The analysis of the electron density with the quantum theory of atoms in molecules (QTAIM) shows the presence of a unique intermolecular bond critical point with the typical features of weak noncovalent interactions (small values of the electron density and positive Laplacian and total energy density). The natural energy decomposition analysis (NEDA) of the complexes shows that the HB and XB complexes are dominated by the charge-transfer and polarization terms, respectively. The work has been complemented with a search in the CSD database of analogous complexes and the comparison of the results, with those of the 1-halobenzene:NCH complexes showing smaller binding energies and larger intermolecular distances as compared to the 1-halo-closo-carboranes:NCH complexesThis work was carried out with financial support from the Spanish Ministerio de Ciencia, Innovación y Universidades (Projects PGC2018-094644-B-C2) and Comunidad de Madrid (PS2018/EMT-4329 AIRTEC-CM).Peer reviewedMultidisciplinary Digital Publishing InstituteMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Comunidad de MadridConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020202020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/211414reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##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-C2PGC2018-094644-B-C2/AEI/10.13039/501100011033S2018/EMT-4329/AIRTEC-CMhttps://doi.org/10.3390/ma13092163Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2114142026-05-22T06:33:51Z
dc.title.none.fl_str_mv Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
title Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
spellingShingle Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
Alkorta, Ibon
Closo-carboranes
Hydrogen bonds
Halogen bonds
1-halobenzenes
title_short Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
title_full Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
title_fullStr Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
title_full_unstemmed Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
title_sort Hydrogen vs. Halogen Bonds in 1-Halo-Closo-Carboranes
dc.creator.none.fl_str_mv Alkorta, Ibon
Elguero, José
Oliva, José M.
author Alkorta, Ibon
author_facet Alkorta, Ibon
Elguero, José
Oliva, José M.
author_role author
author2 Elguero, José
Oliva, José M.
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Comunidad de Madrid
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Closo-carboranes
Hydrogen bonds
Halogen bonds
1-halobenzenes
topic Closo-carboranes
Hydrogen bonds
Halogen bonds
1-halobenzenes
description © 2020 by the authors.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020
2020
2020
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/10261/211414
url http://hdl.handle.net/10261/211414
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#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094644-B-C2
PGC2018-094644-B-C2/AEI/10.13039/501100011033
S2018/EMT-4329/AIRTEC-CM
https://doi.org/10.3390/ma13092163
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
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