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DC Field | Value | Language |
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dc.contributor.author | Fizer, Maksym | - |
dc.contributor.author | Slivka, Mikhailo | - |
dc.contributor.author | Mariychuk, Ruslan | - |
dc.contributor.author | Baumer, Vjacheslav | - |
dc.contributor.author | Lendel, Vasil | - |
dc.date.accessioned | 2018-10-24T17:38:28Z | - |
dc.date.available | 2018-10-24T17:38:28Z | - |
dc.date.issued | 2018-06-24 | - |
dc.identifier.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. | uk |
dc.identifier.uri | https://dspace.uzhnu.edu.ua/jspui/handle/lib/21456 | - |
dc.description.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. | uk |
dc.language.iso | en | uk |
dc.subject | triazole | uk |
dc.subject | pKa | uk |
dc.subject | DFT | uk |
dc.subject | prediction | uk |
dc.title | Basicity of substituted 5-amino-3-mercapto-1,2,4-triazole derivatives: Theoretical study | uk |
dc.type | Text | uk |
dc.pubType | Стаття | uk |
Appears in Collections: | Наукові публікації кафедри органічної хімії |
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qt01_A0896.pdf | 73.1 kB | Adobe PDF | View/Open |
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