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

Alkorta Ibon | Zendy; Elguero José | Zendy; Dardonville Christophe | Zendy; Reviriego Felipe | Zendy; Santa María Dolores | Zendy; Claramunt Rosa M. | Zendy; MarínLuna Marta | Zendy

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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.

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