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Conformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculations

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dc.contributor.authorSánchez Andrada, Pilar
dc.contributor.authorMarín Luna, Marta
dc.contributor.authorAlkorta, Ibon
dc.contributor.authorElguero, José
dc.contributor.authorPercho, Gema
dc.contributor.authorSanta María, Dolores
dc.contributor.authorClaramunt, Rosa M.
dc.contributor.departmentQuímica Orgánica
dc.contributor.departmentQuímica Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Madrid, Spain
dc.date.accessioned2024-01-30T09:03:39Z
dc.date.available2024-01-30T09:03:39Z
dc.date.issued2021-02-13
dc.description©2021. This document is the Submitted version of a Published Work that appeared in final form in Journal of Heterocyclic Chemistry. To access the final edited and published work see https://doi.org/10.1002/jhet.4243
dc.description.abstractConformational exploration of five 2,5‐diaryl‐4‐methyl‐2,4‐dihydro‐3 H ‐1,2,4‐triazol‐3‐ones has been carried out based on a combination of their NMR chemical shifts determined in CDCl 3 and the scrutiny of their computed relative energies and absolute shieldings calculated at the DFT/GIAO/B3LYP/6–311++G(d,p) level. The very flat potential energy curves corresponding to the three relevant single bond rotations were explored by calculating the energy of the rotational barriers and comparing the experimental chemical shifts with those theoretically calculated in each rotamer by statistical analysis.es
dc.embargo.termsSi
dc.formatapplication/pdfes
dc.format.extent11es
dc.identifier.doihttps://doi.org/10.1002/jhet.4243
dc.identifier.eisbnJournal of Heterocyclic Chemistry, 58 (5), 1130-1140es
dc.identifier.issnPrint: 0022-152X
dc.identifier.issnElectronic: 1943-5193
dc.identifier.urihttp://hdl.handle.net/10201/138108
dc.languageenges
dc.publisherWileyes
dc.relationComunidad de Madrid, Grant/Award Number: P2018/EMT-4329 AIRTEC-CM; Fundación Seneca-CARM, Grant/Award Number: Project 20811/PI/18; Spanish MICINN, Grant/Award Number: PGC2018-094644-B-C22 and CTQ2017-87231-Pes
dc.relation.publisherversionhttps://onlinelibrary.wiley.com/doi/10.1002/jhet.4243es
dc.rightsinfo:eu-repo/semantics/openAccesses
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subject1,2,4-triazol-3-oneses
dc.subjectConformational Analysises
dc.subjectDFT computationses
dc.subjectGIAO calculationses
dc.subject.otherCDU::5 - Ciencias puras y naturales::54 - Química::547 - Química orgánicaes
dc.titleConformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculationses
dc.typeinfo:eu-repo/semantics/articlees
dspace.entity.typePublicationes
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