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Title

A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles

AuthorsMarín-Luna, Marta; Claramunt, Rosa M.; Nieto, Carla I.; Alkorta, Ibon ; Elguero, José ; Reviriego, Felipe
KeywordsAzoles
Benzazoles
NMR
GIPAW
Solid state
Polymorphism
Tautomerism
Issue Date2019
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 57: 275-284 (2019)
AbstractThe NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15N and 13C nuclei have been studied. Statistical analysis of the computed 13C and 15N chemical shifts indicates that the GIPAW chemical shifts reproduce with a high degree of accuracy those experimentally reported. This methodology can be used to identify other polymorphic crystal structures.
Publisher version (URL)http://dx.doi.org/10.1002/mrc.4824
URIhttp://hdl.handle.net/10261/191177
Identifiersdoi: 10.1002/mrc.4824
issn: 0749-1581
e-issn: 1097-458X
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