Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes

A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine···perfluorohaloarene complexes as examples. For all c...

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Detalles Bibliográficos
Autores: Iglesias Reguant, Alejandro, Reis, Heribert, Medved, Miroslav, Ośmiałowski, Borys, Zaleśny, Robert, Luis Luis, Josep Maria
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
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:10256/23290
Acceso en línea:http://hdl.handle.net/10256/23290
Access Level:acceso abierto
Palabra clave:Espectroscòpia infraroja
Infrared spectroscopy
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spelling Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexesIglesias Reguant, AlejandroReis, HeribertMedved, MiroslavOśmiałowski, BorysZaleśny, RobertLuis Luis, Josep MariaEspectroscòpia infrarojaInfrared spectroscopyA recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine···perfluorohaloarene complexes as examples. For all complexes, we find a strong linear correlation between the different terms of the interaction-induced changes of the IR band associated with an intermolecular halogen bond stretching mode and the corresponding terms of the interaction energy, which implies that the interaction components play similar roles in both properties. This is not true for other vibrational modes localized in one of the monomers studied here, for which the corresponding interaction-induced changes in IR bands may present a completely different decomposition than the interaction energyA. I. R., B. O., and R. Z. acknowledge support from the National Science Centre, Poland (Grant 2019/35/B/ST5/00656). J. M. L. thanks the funds from the Spanish government MICINN (PGC2018-098212-B-C22), Generalitat de Catalunya (2021SGR00623), and Donostia International Physics Center (DIPC-INV-003133). The COST Action CA21101 is also acknowledgedOpen Access funding provided thanks to the CSUC agreement with Royal Society of Chemistry (RSC)Royal Society of Chemistry (RSC)Agencia Estatal de Investigación2023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpeer-reviewed5 p.application/pdfhttp://hdl.handle.net/10256/23290http://hdl.handle.net/10256/23290Physical Chemistry Chemical Physics, 2023, num. 25, p. 20173-20177Articles publicats (D-Q)Iglesias Reguant, Alejandro Reis, Heribert Medved, Miroslav O&#347mia&#322owski, Borys Zale&#347ny, Robert Luis Luis, Josep Maria 2023 Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes Physical Chemistry Chemical Physics 25 20173 20177reponame: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/10.1039/d3cp02412ainfo:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/eissn/1463-9084info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22Reconeixement 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessoai:recercat.cat:10256/232902026-05-29T05:05:01Z
dc.title.none.fl_str_mv Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
title Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
spellingShingle Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
Iglesias Reguant, Alejandro
Espectroscòpia infraroja
Infrared spectroscopy
title_short Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
title_full Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
title_fullStr Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
title_full_unstemmed Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
title_sort Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes
dc.creator.none.fl_str_mv Iglesias Reguant, Alejandro
Reis, Heribert
Medved, Miroslav
Ośmiałowski, Borys
Zaleśny, Robert
Luis Luis, Josep Maria
author Iglesias Reguant, Alejandro
author_facet Iglesias Reguant, Alejandro
Reis, Heribert
Medved, Miroslav
Ośmiałowski, Borys
Zaleśny, Robert
Luis Luis, Josep Maria
author_role author
author2 Reis, Heribert
Medved, Miroslav
Ośmiałowski, Borys
Zaleśny, Robert
Luis Luis, Josep Maria
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación
dc.subject.none.fl_str_mv Espectroscòpia infraroja
Infrared spectroscopy
topic Espectroscòpia infraroja
Infrared spectroscopy
description A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine···perfluorohaloarene complexes as examples. For all complexes, we find a strong linear correlation between the different terms of the interaction-induced changes of the IR band associated with an intermolecular halogen bond stretching mode and the corresponding terms of the interaction energy, which implies that the interaction components play similar roles in both properties. This is not true for other vibrational modes localized in one of the monomers studied here, for which the corresponding interaction-induced changes in IR bands may present a completely different decomposition than the interaction energy
publishDate 2023
dc.date.none.fl_str_mv 2023
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/10256/23290
http://hdl.handle.net/10256/23290
url http://hdl.handle.net/10256/23290
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/d3cp02412a
info:eu-repo/semantics/altIdentifier/issn/1463-9076
info:eu-repo/semantics/altIdentifier/eissn/1463-9084
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22
dc.rights.none.fl_str_mv Reconeixement 4.0 Internacional
http://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Reconeixement 4.0 Internacional
http://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 5 p.
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
dc.source.none.fl_str_mv Physical Chemistry Chemical Physics, 2023, num. 25, p. 20173-20177
Articles publicats (D-Q)
Iglesias Reguant, Alejandro Reis, Heribert Medved, Miroslav O&#347mia&#322owski, Borys Zale&#347ny, Robert Luis Luis, Josep Maria 2023 Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine···perfluorohaloarene complexes Physical Chemistry Chemical Physics 25 20173 20177
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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score 15,81155

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