Please use this identifier to cite or link to this item: http://ena.lp.edu.ua:8080/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: http://ena.lp.edu.ua:8080/handle/ntb/45192
Copyright owner: © Національний університет „Львівська політехніка“, 2018
©Karpenko Yu., Omelyanchik L., Panasenko T., 2018
URL for reference material: https://doi.org/10.1002/jps.2600550803
https://doi.org/10.1016/j.bmcl.2006.10.072
https://doi.org/10.1016/j.ejmech.2009.10.042
https://doi.org/10.24959/ophcj.17.917
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https://doi.org/10.1016/j.saa.2011.01.023
https://doi.org/10.1002/jrs.2145
https://doi.org/10.1016/j.saa.2009.02.022
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[47] Padmaja L., Ravi Kumar C., Sajan D. et al., J. Raman Spect.,2009, 40, 419. https://doi.org/10.1002/jrs.2145
[48] Sagdinc S., Pir H., Spectrochim. Acta A, 2009, 73, 181.https://doi.org/10.1016/j.saa.2009.02.022
Content type: Article
Appears in Collections:Chemistry & Chemical Technology. – 2018. – Vol. 12, No. 4



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