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A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles
Author(s) -
MarínLuna Marta,
Claramunt Rosa M.,
Nieto Carla I.,
Alkorta Ibon,
Elguero José,
Reviriego Felipe
Publication year - 2019
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4824
Subject(s) - chemistry , chemical shift , polymorphism (computer science) , crystallography , crystal structure , crystal (programming language) , computational chemistry , gene , biochemistry , genotype , computer science , programming language
Abstract The NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15 N and 13 C nuclei have been studied. Statistical analysis of the computed 13 C and 15 N 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.