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dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.date.accessioned2020-04-30T08:54:54Z-
dc.date.available2020-04-30T08:54:54Z-
dc.date.issued2020-
dc.identifierdoi: 10.1007/s11224-019-01451-5-
dc.identifierissn: 1040-0400-
dc.identifierissn: 1572-9001-
dc.identifier.citationStructural Chemistry 31: 25-35 (2020)-
dc.identifier.urihttp://hdl.handle.net/10261/209751-
dc.description.abstractTheoretical calculations at the B3LYP/6-311++G(d,p) level plus GIAO calculations for NMR absolute shieldings have been carried out for the parent perimidine and several of its derivatives. These include its anion and cation and the acid-base equilibria and other examples of annular tautomerism, such as the 2-hydroxy (and their radical cations), 2-thiol, 2-amino, and 2-alkyl perimidines, and the functional tautomers, such as the benzologues of perimidone. The protonation of 2-aminoperimidines (cyclic guanidines) and the properties of perimidine carbene (dimerization and addition to carbon dioxide), biperimidine, dihydroperimidine, and spiro bidihydroperimidine were also studied.-
dc.description.sponsorshipThis work was carried out with financial support from the Spanish Ministerio de Ciencia, Innovación y Universidades (Projects PGC2018-094644-B-C2), and Dirección General de Investigación e Innovación de la Comunidad deMadrid (PS2018/EMT-4329 AIRTEC-CM).-
dc.languageeng-
dc.publisherSpringer-
dc.relationMICIU/ICTI2017-2020/PGC2018-094644-B-C2-
dc.relationPS2018/EMT-4329/AIRTEC-CM-
dc.rightsclosedAccess-
dc.subjectB3LYP-
dc.subjectTautomerism-
dc.subjectIR-
dc.subjectNMR-
dc.subjectAcid-base equilibria-
dc.subjectN-Heterocyclic carbenes-
dc.titleTheoretical studies of perimidine and its derivatives: structures, energies, and spectra-
dc.typeartículo-
dc.identifier.doihttp://dx.doi.org/10.1007/s11224-019-01451-5-
dc.relation.publisherversionhttp://dx.doi.org/10.1007/s11224-019-01451-5-
dc.date.updated2020-04-30T08:54:54Z-
dc.contributor.funderMinisterio de Ciencia, Innovación y Universidades (España)-
dc.contributor.funderComunidad de Madrid-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
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