A 13C chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations

This work reports the 13 C chemical shifts of 49 iodopyrazoles and the 15 N chemical shifts of 6 iodopyrazoles, most of them from the literature but a number of significant cases from the present work. Most experimental data were from solution studies but some of them correspond to the solid state (...

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Bibliographic Details
Published in:Structural chemistry 2021-06, Vol.32 (3), p.925-937
Main Authors: Alkorta, Ibon, Claramunt, Rosa M., Sanz, Dionisia, Elguero, José, Holzer, Wolfgang
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Mathematical analysis
Nitrogen isotopes
Original Research
Phosphates
Physical Chemistry
Relativistic effects
Theoretical and Computational Chemistry
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Summary:This work reports the 13 C chemical shifts of 49 iodopyrazoles and the 15 N chemical shifts of 6 iodopyrazoles, most of them from the literature but a number of significant cases from the present work. Most experimental data were from solution studies but some of them correspond to the solid state (CPMAS). The calculations include non-relativistic calculations (nr-GIAO) and relativistic ones (ZORA, mDKS/B3LYP/VDZ and mDKS/B3LYP/VTZ). In the case of NH -pyrazoles, problems of tautomerism and desmotropy arise that have been also studied. The manuscript is dedicated to develop some equations containing corrections for heavy atoms to predict 13 C and 15 N chemical shifts.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-021-01755-5