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Updated: Jan 31, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles
Marta Marín-Luna1, Rosa M Claramunt2, Carla I Nieto2
1Departamento de Química Orgánica, Universidad de Vigo, Vigo, 36310, Spain.
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.
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