Publication: Conformational analysis of 2,5-diaryl-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-ones: Multinuclear NMR and DFT calculations
Authors
Sánchez Andrada, Pilar ; Marín Luna, Marta ; Alkorta, Ibon ; Elguero, José ; Percho, Gema ; Santa María, Dolores ; Claramunt, Rosa M.
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Publisher
Wiley
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Description
©2021. This document is the Submitted version of a Published Work that appeared in final form in Journal of Heterocyclic Chemistry. To access the final edited and published work see https://doi.org/10.1002/jhet.4243
Abstract
Conformational exploration of five 2,5‐diaryl‐4‐methyl‐2,4‐dihydro‐3 H ‐1,2,4‐triazol‐3‐ones has been carried out based on a combination of their NMR chemical shifts determined in CDCl 3 and the scrutiny of their computed relative energies and absolute shieldings calculated at the DFT/GIAO/B3LYP/6–311++G(d,p) level. The very flat potential energy curves corresponding to the three relevant single bond rotations were explored by calculating the energy of the rotational barriers and comparing the experimental chemical shifts with those theoretically calculated in each rotamer by statistical analysis.
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