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The 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… Click to show full abstract
The 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.
Keywords:
nmr study;
chemical shifts;
crystal structures;
theoretical nmr;
polymorphism;
study polymorphism
Journal Title: Magnetic Resonance in Chemistry
Year Published: 2019
Link to full text (if available)
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Journal Title: Magnetic Resonance in Chemistry
Year Published: 2019
Link to full text (if available)
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recommendations!