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dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.contributor.authorDardonville, Christophe-
dc.contributor.authorReviriego, Felipe-
dc.contributor.authorSanta María, D.-
dc.contributor.authorClaramunt, R. M.-
dc.contributor.authorMarín-Luna, Marta-
dc.date.accessioned2020-04-29T10:59:17Z-
dc.date.available2020-04-29T10:59:17Z-
dc.date.issued2020-
dc.identifierdoi: 10.1002/poc.4043-
dc.identifierissn: 0894-3230-
dc.identifierissn: 1099-1395-
dc.identifier.citationJournal of Physical Organic Chemistry 33 (2020)-
dc.identifier.urihttp://hdl.handle.net/10261/209618-
dc.description.abstractThe infrared spectrum of indirubin in the solid state and the H, C and N NMR spectra in DMSO-d solution as well as the C and N CPMAS spectra have been recorded. Different types of calculations (B3LYP, GIAO, and GIPAW) have been carried out. Experimental and calculated values were compared yielding commensurate results. E/Z isomerism was explored, as was oxo/hydroxy tautomerism.-
dc.description.sponsorshipMinisterio de Ciencia e Innovación, Grant/Award Numbers: PGC2018‐094644‐ B‐C22 and RTI2018‐093940‐B‐I00; Universidad Nacional de Educacion a Distancia (UNED); Comunidad de Madrid, Grant/Award Number: P2018/ EMT‐4329 AIRTEC‐CM; Ministerio de Ciencia, Innovación y Universidades, Grant/Award Numbers: RTI2018‐093940‐ B‐I00 and PGC2018‐094644‐B‐C22-
dc.languageeng-
dc.publisherJohn Wiley & Sons-
dc.relationMICIU/ICTI2017-2020/PGC2018-094644-B-C22-
dc.relationMICIU/ICTI2017-2020/RTI2018-093940-B-I00-
dc.relationP2018/EMT-4329/AIRTEC-CM-
dc.rightsclosedAccess-
dc.subjectGIPAW-
dc.subjectIndirubin-
dc.subjectIR-
dc.subjectNMR-
dc.subjectTautomerism-
dc.titleA theoretical and spectroscopic (NMR and IR) study of indirubin in solution and in the solid state-
dc.typeartículo-
dc.identifier.doihttp://dx.doi.org/10.1002/poc.4043-
dc.relation.publisherversionhttp://dx.doi.org/10.1002/poc.4043-
dc.date.updated2020-04-29T10:59:18Z-
dc.contributor.funderMinisterio de Ciencia e Innovación (España)-
dc.contributor.funderComunidad de Madrid-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100004837es_ES
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