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

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dc.contributor.authorNieuwland, Celine
dc.contributor.authorAlmacellas, David
dc.contributor.authorVeldhuizen, Mac M.
dc.contributor.authorde Azevedo Santos, Lucas
dc.contributor.authorPoater i Teixidor, Jordi
dc.contributor.authorFonseca Guerra, Célia
dc.date.accessioned2025-02-13T16:18:21Z
dc.date.available2025-02-13T16:18:21Z
dc.date.issued2024-01-01
dc.date.updated2025-02-13T16:18:21Z
dc.description.abstractNon-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.
dc.format.extent6 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec744285
dc.identifier.issn1463-9076
dc.identifier.urihttps://hdl.handle.net/2445/218758
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1039/D3CP05244C
dc.relation.ispartofPhysical Chemistry Chemical Physics, 2024
dc.relation.urihttps://doi.org/10.1039/D3CP05244C
dc.rightscc-by (c) Celine Nieuwland et al., 2024
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.sourceArticles publicats en revistes (Química Inorgànica i Orgànica)
dc.subject.classificationQuímica supramolecular
dc.subject.classificationADN
dc.subject.classificationHidrogen
dc.subject.otherSupramolecular chemistry
dc.subject.otherDNA
dc.subject.otherHydrogen
dc.titleMultiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion

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