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https://dspace.uzhnu.edu.ua/jspui/handle/lib/11678| Title: | ТЕОРЕТИЧНЕ ДОСЛІДЖЕННЯ 1,2,4-ТРИАЗОЛІЛ-1 ДИТІОНОВОЇ КИСЛОТИ ЯК АНАЛОГА ДИКЛОФЕНАКУ |
| Other Titles: | SYNTHESIS AND THEORETICAL STUDY OF 1,2,4-TRIAZOL-1-YL DITHIONIC ACID AS AN ANALOGUE OF DICLOFENAC |
| Authors: | Фізер, Максим Михайлович Фізер, Оксана Іванівна Девіняк, Олег Теодозійович Сливка, Михайло Васильович Лендєл, Василь Георгійович |
| Keywords: | 3,4-Diphenyl-5-thio-4,5-dihydro-1H-1,2,4-triazolyl-1 dithioic acid, theroretical study, noncovalent interaction,an der Waals forces |
| Issue Date: | 30-Nov-2016 |
| Publisher: | УжНУ |
| Citation: | Fizer M.M., Fizer O.I., Devinyak O.T., Slivka M.V., Lendel V.G. Synthesis and theoretical study of 1,2,4-triazol-1-yl dithionic acid as an analogue of diclofenac // Scientific Bulletin of the Uzhgorod University. Series «Chemistry». 2016. № 2 (36). Р. 54-57. |
| Series/Report no.: | Наукова стаття;2016-17 |
| Abstract: | 3,4-Diphenyl-5-thio-4,5-dihydro-1H-1,2,4-triazolyl-1 dithioic acid I was theoreticaly investigated for its similarity to a well known drug diclofenac. Similar geometries and fragment partial atomic charges between these two molecules were established. We calculated the binding energy of I to COG-1 and compared it with diclofenac value, which are quite close. Also we investigated the intremolecular week noncovalent interaction in complex triazole-COG-1 and defined that there are no any types of Hydrogen bond but all interaction is based upon Van der Waals forces. |
| Type: | Text |
| Publication type: | Стаття |
| URI: | https://dspace.uzhnu.edu.ua/jspui/handle/lib/11678 |
| ISSN: | 2414-0260 |
| Appears in Collections: | Наукові публікації кафедри органічної хімії |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 00_Диклофенак_Фізер_12-11-2016.doc | текст статті | 1.06 MB | Microsoft Word | View/Open |
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