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

2026/01/01 by Ibon Alkorta, Rosa M Claramunt, José Cumella +3 · 1 voice
Chemistry · #Chemical Reaction Mechanisms #Structural and Chemical Analysis of Organic and Inorganic Compounds #Synthesis and Characterization of Pyrroles

paper · doi:10.1039/d6nj00948d

openalex publication_date 2026/01/01 · openalex created_date 2026/05/01 · openalex updated_date 2026/07/28

Abstract

Proton-transfer barriers in solution of four representative 1 H -pyrazoles using a combined dynamic NMR spectroscopic and computational study.

Citations

• Experimental measurements and theoretical calculations of the chemical shifts and coupling constants of three azines (benzalazine, acetophenoneazine and cinnamaldazine)
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6‐311 + + G** calculated absolute shieldings
• Density-functional thermochemistry. III. The role of exact exchange
• Self-consistent perturbation theory of diamagnetism

Discussions

• "Dynamic NMR spectroscopic and computational studies of 1H-pyrazoles: determination of the prototropic barriers" Issue 24 Cover article by Rosa M. Claramunt & co ‒ Read more here! 👀👇 🔗 doi.org/10 [bsky, 2 points, 1 comments]

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