EventsThe 27th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-27-16085
This submission belongs to the session S5. Computational Chemistry of the event The 27th International Electronic Conference on Synthetic Organic Chemistry
Published date
15 Nov, 2023
Academic Editor
author-avatarJulio A. Seijas
Citation
Anatoly D. Shutalev, Alexander S. Kuvakin, Anastasia A. Fesenko, DFT study on ring-chain isomerism of semicarbazones, in Proceedings of The 27th International Electronic Conference on Synthetic Organic Chemistry, 15 November–30 November 2023, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-27-16085
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DFT study on ring-chain isomerism of semicarbazones

Alexander S. Kuvakin 1
Anastasia A. Fesenko 1
Anatoly D. Shutalev 1
1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., 119991 Moscow, Russian Federation, Russia
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
Manuscript
sciforum-081984-clean.pdf
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