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January 1, 2026New Journal of Chemistry

Dynamic NMR spectroscopic and computational studies of 1H-pyrazoles: determination of the prototropic barriers

Ibon Alkorta Rosa M Claramunt José Cumella Jose Elguero Felipe Reviriego Albert Virgili

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Key Points

The study aims to investigate the prototropic barriers of various 1H pyrazoles using NMR spectroscopy and computational methods.
Studied four 1H pyrazoles, including two 4-nitro substituted variants.
Used 1H and 13C NMR spectroscopy in HMPA-d18 and CD3OD solvents.
Applied computational techniques to elucidate the structure and behavior.
Identified distinct prototropic barriers across the 1H pyrazoles.
Demonstrated that solvent choice affects NMR chemical shifts and barrier measurements.

Implication

Dynamic NMR spectroscopy determines prototropic barriers in 1H pyrazoles, implying insights into molecular behavior.

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Cite This Study

Alkorta et al. (2026) studied this question.

synapsesocial.com/papers/69f594e171405d493afffbe6 https://doi.org/10.1039/d6nj00948d

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