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Density Functional Theory Study on Ring-Chain Isomerism of Semicarbazones †.

Authors :
Kuvakin, Alexander S.
Fesenko, Anastasia A.
Shutalev, Anatoly D.
Source :
Chemistry Proceedings; 2023, Vol. 14 Issue 1, p13, 6p
Publication Year :
2023

Abstract

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

Subjects

Subjects :
DENSITY functional theory
ISOMERISM
SEMICARBAZONES

Details

Language :
English
ISSN :
26734583
Volume :
14
Issue :
1
Database :
Complementary Index
Journal :
Chemistry Proceedings
Publication Type :
Academic Journal
Accession number :
182566218
Full Text :
https://doi.org/10.3390/ecsoc-27-16085
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