Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature

In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are open chains consisting of two to six molecules in whi...

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Autores: Domagała, Małgorzata, Simon i Rabasseda, Sílvia, Palusiak, Marcin
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/21239
Acceso en línea:http://hdl.handle.net/10256/21239
Access Level:acceso abierto
Palabra clave:Enllaços d'hidrogen
Hydrogen bonding
Electrons -- Distribució
Electron distribution
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spelling Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literatureDomagała, MałgorzataSimon i Rabasseda, SílviaPalusiak, MarcinEnllaços d'hidrogenHydrogen bondingElectrons -- DistribucióElectron distributionIn the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are open chains consisting of two to six molecules in which the intermolecular hydrogen bond stabilizes the complex. Non-RAHB counterparts are considered to be reference systems. The results show the influence of the neighbour monomers on the unsaturated chains in terms of the many-body interaction energy contribution. Exploring the relation between the energy parameters and the growing number of molecules in the chain, we give an explicit extrapolation of the interaction energy and its components in the infinite chain. Electron delocalization within chain motifs has been analysed from three different points of view: three-body delocalization between C=C-C, two-body hydrogen bond delocalization indices and also between fragments (monomers). A many-body contribution to the interaction energy as well as electron density helps to establish the assistance of resonance in the strength of hydrogen bonds upon the formation of the present molecular chains. The direct relation between interaction energy and delocalization supports the original concept, and refutes some of the criticisms of the RAHB ideaMDPI (Multidisciplinary Digital Publishing Institute)2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/21239http://hdl.handle.net/10256/21239International Journal of Molecular Sciences, 2022, vol. 23, núm. 1, p. 233Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.3390/ijms23010233info:eu-repo/semantics/altIdentifier/issn/1661-6596info:eu-repo/semantics/altIdentifier/eissn/1422-0067Attribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:recercat.cat:10256/212392026-05-29T05:05:01Z
dc.title.none.fl_str_mv Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
title Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
spellingShingle Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
Domagała, Małgorzata
Enllaços d'hidrogen
Hydrogen bonding
Electrons -- Distribució
Electron distribution
title_short Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
title_full Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
title_fullStr Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
title_full_unstemmed Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
title_sort Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature
dc.creator.none.fl_str_mv Domagała, Małgorzata
Simon i Rabasseda, Sílvia
Palusiak, Marcin
author Domagała, Małgorzata
author_facet Domagała, Małgorzata
Simon i Rabasseda, Sílvia
Palusiak, Marcin
author_role author
author2 Simon i Rabasseda, Sílvia
Palusiak, Marcin
author2_role author
author
dc.subject.none.fl_str_mv Enllaços d'hidrogen
Hydrogen bonding
Electrons -- Distribució
Electron distribution
topic Enllaços d'hidrogen
Hydrogen bonding
Electrons -- Distribució
Electron distribution
description In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are open chains consisting of two to six molecules in which the intermolecular hydrogen bond stabilizes the complex. Non-RAHB counterparts are considered to be reference systems. The results show the influence of the neighbour monomers on the unsaturated chains in terms of the many-body interaction energy contribution. Exploring the relation between the energy parameters and the growing number of molecules in the chain, we give an explicit extrapolation of the interaction energy and its components in the infinite chain. Electron delocalization within chain motifs has been analysed from three different points of view: three-body delocalization between C=C-C, two-body hydrogen bond delocalization indices and also between fragments (monomers). A many-body contribution to the interaction energy as well as electron density helps to establish the assistance of resonance in the strength of hydrogen bonds upon the formation of the present molecular chains. The direct relation between interaction energy and delocalization supports the original concept, and refutes some of the criticisms of the RAHB idea
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
peer-reviewed
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/21239
http://hdl.handle.net/10256/21239
url http://hdl.handle.net/10256/21239
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.3390/ijms23010233
info:eu-repo/semantics/altIdentifier/issn/1661-6596
info:eu-repo/semantics/altIdentifier/eissn/1422-0067
dc.rights.none.fl_str_mv Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution 4.0 International
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI (Multidisciplinary Digital Publishing Institute)
publisher.none.fl_str_mv MDPI (Multidisciplinary Digital Publishing Institute)
dc.source.none.fl_str_mv International Journal of Molecular Sciences, 2022, vol. 23, núm. 1, p. 233
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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