Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?

Non-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant interaction energy changes (up to 6.5 kcal mol−1). Our quantum-chemical analyses reveal that the relative hydrogen-bond strengths of N-edited guanine–cytosine base pair isosteres, which cannot be explained from the...

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Detalles Bibliográficos
Autores: Nieuwland, Celine, Almacellas, David, Veldhuizen, Mac M., de Azevedo Santos, Lucas, Poater i Teixidor, Jordi, Fonseca Guerra, Célia
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
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:2445/218758
Acceso en línea:https://hdl.handle.net/2445/218758
Access Level:acceso abierto
Palabra clave:Química supramolecular
ADN
Hidrogen
Supramolecular chemistry
DNA
Hydrogen
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spelling Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?Nieuwland, CelineAlmacellas, DavidVeldhuizen, Mac M.de Azevedo Santos, LucasPoater i Teixidor, JordiFonseca Guerra, CéliaQuímica supramolecularADNHidrogenSupramolecular chemistryDNAHydrogenNon-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant interaction energy changes (up to 6.5 kcal mol−1). Our quantum-chemical analyses reveal that the relative hydrogen-bond strengths of N-edited guanine–cytosine base pair isosteres, which cannot be explained from the frontier atoms, follow from the charge accumulation in the monomers.Royal Society of Chemistry2025202520242025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion6 p.application/pdfhttps://hdl.handle.net/2445/218758Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1039/D3CP05244CPhysical Chemistry Chemical Physics, 2024https://doi.org/10.1039/D3CP05244Ccc-by (c) Celine Nieuwland et al., 2024http://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/2187582026-05-29T05:05:01Z
dc.title.none.fl_str_mv Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
title Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
spellingShingle Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
Nieuwland, Celine
Química supramolecular
ADN
Hidrogen
Supramolecular chemistry
DNA
Hydrogen
title_short Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
title_full Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
title_fullStr Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
title_full_unstemmed Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
title_sort Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
dc.creator.none.fl_str_mv Nieuwland, Celine
Almacellas, David
Veldhuizen, Mac M.
de Azevedo Santos, Lucas
Poater i Teixidor, Jordi
Fonseca Guerra, Célia
author Nieuwland, Celine
author_facet Nieuwland, Celine
Almacellas, David
Veldhuizen, Mac M.
de Azevedo Santos, Lucas
Poater i Teixidor, Jordi
Fonseca Guerra, Célia
author_role author
author2 Almacellas, David
Veldhuizen, Mac M.
de Azevedo Santos, Lucas
Poater i Teixidor, Jordi
Fonseca Guerra, Célia
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Química supramolecular
ADN
Hidrogen
Supramolecular chemistry
DNA
Hydrogen
topic Química supramolecular
ADN
Hidrogen
Supramolecular chemistry
DNA
Hydrogen
description Non-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant interaction energy changes (up to 6.5 kcal mol−1). Our quantum-chemical analyses reveal that the relative hydrogen-bond strengths of N-edited guanine–cytosine base pair isosteres, which cannot be explained from the frontier atoms, follow from the charge accumulation in the monomers.
publishDate 2024
dc.date.none.fl_str_mv 2024
2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/218758
url https://hdl.handle.net/2445/218758
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1039/D3CP05244C
Physical Chemistry Chemical Physics, 2024
https://doi.org/10.1039/D3CP05244C
dc.rights.none.fl_str_mv cc-by (c) Celine Nieuwland et al., 2024
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Celine Nieuwland et al., 2024
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 6 p.
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv Articles publicats en revistes (Química Inorgànica i Orgànica)
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 15,812429

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