https://oldena.lpnu.ua/handle/ntb/45192| Title: | Experimental and theoretical spectroscopic study of thione-thiol tautomerism of new hybrides 1,3,4-oxadiazole-2-thion with acridine-9(10H)-one |
| Other Titles: | Експериментальне і теоретичне спектроскопічне дослідження тіон-тіольної таутомерії нових гібридів 1,3,4-оксадіазол-2-тіону з акридин-9(10H)-оном |
| Authors: | Karpenko, Yuriy Omelyanchik, Lyudmila Panasenko, Tamara |
| Affiliation: | Zaporizhzhia National University |
| Bibliographic description (Ukraine): | Karpenko Y. Experimental and theoretical spectroscopic study of thione-thiol tautomerism of new hybrides 1,3,4-oxadiazole-2-thion with acridine-9(10H)-one / Yuriy Karpenko, Lyudmila Omelyanchik, Tamara Panasenko // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2018. — Vol 12. — No 4. — P. 419–428. |
| Bibliographic description (International): | Karpenko Y. Experimental and theoretical spectroscopic study of thione-thiol tautomerism of new hybrides 1,3,4-oxadiazole-2-thion with acridine-9(10H)-one / Yuriy Karpenko, Lyudmila Omelyanchik, Tamara Panasenko // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2018. — Vol 12. — No 4. — P. 419–428. |
| Is part of: | Chemistry & Chemical Technology, 4 (12), 2018 |
| Journal/Collection: | Chemistry & Chemical Technology |
| Issue: | 4 |
| Volume: | 12 |
| Issue Date: | 20-Jan-2018 |
| Publisher: | Lviv Politechnic Publishing House |
| Place of the edition/event: | Lviv |
| Keywords: | акридин-9(10H)-он 1 3 4-оксадіазол 1 3 4-оксадіазол-2-тіон УФ-спектроскопія молекулярні орбіталі квантово-хімічні розрахунки acridine-9(10H)-one 1 3 4-oxadiazole 1 3 4- oxadiazole-2-thione UV-spectroscopy molecular orbitals quantum-chemical calculations |
| Number of pages: | 10 |
| Page range: | 419-428 |
| Start page: | 419 |
| End page: | 428 |
| Abstract: | Здійснено синтез нових гібридів 1,3,4-
оксадіазол-2-тіонів з акридин-9(10H)-оном, структура яких
підтверджена за допомогою хромато-мас-спектрометрії, ІЧ,1H, 13C-спектроскопії. Досліджена тіон-тіольна рівновага у 8
розчинниках з різною діелектричною проникливістю за
допомогою УФ-спектроскопії та методами квантової хімії з
використанням базисів DFT/B3LYP та HF. Результати експе-
риментальних розрахунків узгоджуються з теоретичними та
показали переважання форми тіону. Враховуючи електронні
структурні формули та результати розрахунку зарядів атомів
сполук, встановлені активні центри для реакцій за механізмом
SE та AE. 1The synthesis of new hybrides 1,3,4-oxadiazol-2-thione with acridine 9(10H)-one is carried out. Their structure is confirmed by LC-MS, IR-, 1H and 13C NMRspectroscopy. The thione-thiol equilibrium was investigated in eight solvents with different relative permittivity with the help of UV-spectroscopy and quantum chemistry methods using DFT/B3LYP and HF bases. The results of the experimental calculations are in agreement with theoretical ones and have shown the prevalence of the thione. There were established centers for reactions with the mechanism SE and AE , taking into account the electronic structural formulas and the results of calculating the atom charges of compounds. |
| URI: | https://ena.lpnu.ua/handle/ntb/45192 |
| Copyright owner: | © Національний університет „Львівська політехніка“, 2018 ©Karpenko Yu., Omelyanchik L., Panasenko T., 2018 |
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| Appears in Collections: | Chemistry & Chemical Technology. – 2018. – Vol. 12, No. 4 |
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