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A theoretical and spectroscopic (NMR and IR) study of indirubin in solution and in the solid state

AuthorsAlkorta, Ibon ; Elguero, José ; Dardonville, Christophe ; Reviriego, Felipe ; Santa María, D.; Claramunt, R. M.; Marín-Luna, Marta
Issue Date2020
PublisherJohn Wiley & Sons
CitationJournal of Physical Organic Chemistry 33 (2020)
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.
Publisher version (URL)http://dx.doi.org/10.1002/poc.4043
Identifiersdoi: 10.1002/poc.4043
issn: 0894-3230
issn: 1099-1395
Appears in Collections:(IQM) Artículos
(ICTP) Artículos
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