DFT STUDY OF GEOMETRIC ISOMERIZATION AND KETO–ENOL TAUTOMERIZATION OF DIHYDROXYFUMARIC ACID
A total of 45 isomers of dihydroxyfumaric acid (DHF), including 23 keto and 22 enediol forms, were identified and their geometrical isomerization and tautomerization was studied at the B3LYP level of theory using the 6–311++G(2df,2p) basis set in the gas phase and aqueous solution, and three most s...
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| 主要な著者: | , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Babes-Bolyai University
2021-12-01
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| シリーズ: | Studia Universitatis Babes-Bolyai Chemia |
| 主題: | |
| オンライン･アクセス: | https://studia.reviste.ubbcluj.ro/index.php/chemia/article/view/7833 |
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