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Title: | Basicity of substituted 5-amino-3-mercapto-1,2,4-triazole derivatives: Theoretical study |
Authors: | Fizer, Maksym Slivka, Mikhailo Mariychuk, Ruslan Baumer, Vjacheslav Lendel, Vasil |
Keywords: | triazole, pKa, DFT, prediction |
Issue Date: | 24-Jun-2018 |
Citation: | Basicity of substituted 5-amino-3-mercapto-1,2,4-triazole derivatives: Theoretical study / Maksym Fizer, Mikhailo Slivka, Ruslan Mariychuk, Vjacheslav Baumer and Vasil Lendel // QUANTUM, 24-27 June, 2018, Aberdeen, UK. |
Abstract: | DFT modeling was applied to study the protonation and tautomeric equilibrium in the raw of 5-R-amino-3-mercapto-4-phenyl-1,2,4-triazoles, where R can be electron-donating methyl group, “electron-inactive” hydrogen atom and electron-withdrawing phenyl ring. The calculations were carried out by considering the Gibbs free energy of protonation reaction in water solution. According to the literature data[1], the nitrogen in position one of the triazole cycle was chosen as the protonation site. |
Type: | Text |
Publication type: | Стаття |
URI: | https://dspace.uzhnu.edu.ua/jspui/handle/lib/21456 |
Appears in Collections: | Наукові публікації кафедри органічної хімії |
Files in This Item:
File | Description | Size | Format | |
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qt01_A0896.pdf | 73.1 kB | Adobe PDF | View/Open |
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