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Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography

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dc.contributor.authorNieto Gómez, Carla Isabel
dc.contributor.authorCabildo, Pilar
dc.contributor.authorGarcía, María Ángeles
dc.contributor.authorClaramunt, Rosa María
dc.contributor.authorJosé Elguero
dc.contributor.authorAlkorta, Ibon
dc.date.accessioned2024-09-16T12:32:05Z
dc.date.available2024-09-16T12:32:05Z
dc.date.issued2018-05-28
dc.descriptionDedicated to our friend Professor Hans-Heinrich Limbach on the occasion of his 75th anniversary.
dc.description.abstractThe X‐ray crystal structure of 2‐benzyl‐1H‐benzimidazole, 2BnBzIm, was determined at 293 K showing no dynamic phenomena (disorder) of any class. On the other hand, some 13 C NMR signals were absent in the CPMAS spectrum (100 MHz, 300 K). We decided to carry out variable‐temperature SSNMR and discovered that the missing signals are ortho and meta carbons of the phe- nyl ring of the benzyl group. Line‐shape analysis and the Eyring equation were used to determine the barrier, which was compared with the calculated DFT for the gas phase that it is much lower.en
dc.description.versionversión publicada
dc.identifier.citationCarla I. Nieto, Pilar Cabildo, M. Ángeles García, Rosa M. Claramunt, José Elguero, Ibon Alkorta; (2018) Libration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallography. Magnetic Resonance in Chemistry, 56 (11) p. 1083-1088; https://doi.org/10.1002/mrc.4754
dc.identifier.doihttps://doi.org/10.1002/mrc.4754
dc.identifier.issn1047-1051, e-ISSN 1052-1134
dc.identifier.urihttps://hdl.handle.net/20.500.14468/23753
dc.journal.issue11
dc.journal.titleMagnetic Resonance in Chemistry
dc.journal.volume56
dc.language.isoen
dc.page.final1088
dc.page.initial1083
dc.publisherWiley
dc.relation.centerFacultades y escuelas::Facultad de Ciencias
dc.relation.departmentQuímica Orgánica y Bio-Orgánica
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subject23 Química
dc.subject.keywordsbenzimidazolesen
dc.subject.keywordsDSSNMRen
dc.subject.keywordsflip‐flop mechanismen
dc.subject.keywordsphenyl rotationsen
dc.subject.keywordsVT‐SSNMRen
dc.titleLibration of phenyl groups detected by VT-SSNMR: Comparison with X-ray crystallographyen
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
relation.isAuthorOfPublicationc6f94a2a-9f54-48f9-a6f1-3115b17b098d
relation.isAuthorOfPublication.latestForDiscoveryc6f94a2a-9f54-48f9-a6f1-3115b17b098d
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