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Assessing the strategic preparation of CPPs: a computational analysis of the impact of different catechol-based ligands

DFT study on ring-chain isomerism of semicarbazones

Alexander S. Kuvakin

,

Anastasia A. Fesenko

,

Anatoly D. Shutalev

^*

¹ N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., 119991 Moscow, Russian Federation

Academic Editor: Julio A. Seijas

Published: 15 November 2023 by MDPI in The 27th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-27-16085

Abstract:

The conversion of semicarbazones to 1,2,4-triazolidin-3-ones and vice versa (ring-chain isomerism) was studied by the DFT B3LYP/6-311++G(d,p) method. The thermodynamic and kinetic characteristics of this reaction were calculated and discussed.

Keywords: semicarbazones; 1,2,4-triazolidin-3-ones; ring-chain isomerism; DFT calculations

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Alexander Kuvakin

,

Anastasia Fesenko

,

Anatoly Shutalev

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