Theoretical and NMR structural characterisation of a polymorphic azo dye

Proton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound...

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Bibliographic Details
Main Author: Rodrigues, Lígia M. (author)
Other Authors: Machado, António E. H. (author), Campos, Ana M. F. Oliveira (author), Gupta, Sanjay (author), Silva, Artur M. S. (author)
Format: article
Language:eng
Published: 2005
Subjects:
Azo dye
Polymorphism
NMR
13C CP-MAS NMR
PM3
B3LYP
C-13 CP-MAS NMR
Science & Technology
Online Access:http://hdl.handle.net/1822/1052
Country:Portugal
Oai:oai:repositorium.sdum.uminho.pt:1822/1052
Description
Summary:Proton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound has conformational character, two conformers coexist in CDCl3 solution and in solid state, as shown by NMR.

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