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A theoretical and spectroscopic (NMR and IR) study of indirubin in solution and in the solid state
Author(s) -
Alkorta Ibon,
Elguero José,
Dardonville Christophe,
Reviriego Felipe,
Santa María Dolores,
Claramunt Rosa M.,
MarínLuna Marta
Publication year - 2020
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.4043
Subject(s) - chemistry , tautomer , indirubin , solid state , carbon 13 nmr , nmr spectra database , spectral line , solid state nuclear magnetic resonance , infrared spectroscopy , computational chemistry , stereochemistry , nuclear magnetic resonance , organic chemistry , art , physics , astronomy , visual arts , indigo
The infrared spectrum of indirubin in the solid state and the 1 H, 13 C and 15 N NMR spectra in DMSO‐ d 6 solution as well as the 13 C and 15 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.