Density Functional Theory Study on Ring-Chain Isomerism of Semicarbazones
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.
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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
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MDPI AG
2023-11-01
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| Schriftenreihe: | Chemistry Proceedings |
| Schlagworte: | |
| Online-Zugang: | https://www.mdpi.com/2673-4583/14/1/13 |
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