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

Autor:	José Elguero, Ibon Alkorta, Dolores Santa María, Christophe Dardonville, Felipe Reviriego, Rosa M. Claramunt, Marta Marin-Luna
Přispěvatelé:	Ministerio de Ciencia e Innovación (España), Comunidad de Madrid
Rok vydání:	2020
Předmět:	Indirubin GIPAW 010405 organic chemistry Chemistry Organic Chemistry Solid-state 010402 general chemistry 01 natural sciences Medicinal chemistry NMR 0104 chemical sciences chemistry.chemical_compound IR Physical and Theoretical Chemistry Tautomerism
Zdroj:	Digital.CSIC. Repositorio Institucional del CSIC instname
Popis:	The 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. Ministerio 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
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9861349bb8667b6fc0bb6ede3a8221be http://hdl.handle.net/10261/209618 Zobrazit plný text záznamu