Experimental and theoretical spectroscopic study of thione-thiol tautomerism of new hybrides 1,3,4-oxadiazole-2-thion with acridine-9(10H)-one

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dc.citation.epage428
dc.citation.issue4
dc.citation.journalTitleChemistry & Chemical Technology
dc.citation.spage419
dc.citation.volume12
dc.contributor.affiliationZaporizhzhia National University
dc.contributor.authorKarpenko, Yuriy
dc.contributor.authorOmelyanchik, Lyudmila
dc.contributor.authorPanasenko, Tamara
dc.coverage.placenameLviv
dc.date.accessioned2019-06-21T07:57:45Z
dc.date.available2019-06-21T07:57:45Z
dc.date.created2018-01-20
dc.date.issued2018-01-20
dc.description.abstractЗдійснено 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.
dc.description.abstract1The 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.
dc.format.extent419-428
dc.format.pages10
dc.identifier.citationKarpenko 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.
dc.identifier.citationenKarpenko 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.
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/45192
dc.language.isoen
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 4 (12), 2018
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dc.relation.urihttps://doi.org/10.1016/j.bmcl.2006.10.072
dc.relation.urihttps://doi.org/10.1016/j.ejmech.2009.10.042
dc.relation.urihttps://doi.org/10.24959/ophcj.17.917
dc.relation.urihttps://doi.org/10.1080/1047840X.2011.544635
dc.relation.urihttps://doi.org/10.1021/ja1097594
dc.relation.urihttps://doi.org/10.1021/ja203483j
dc.relation.urihttps://doi.org/10.1021/cr200177j
dc.relation.urihttps://doi.org/10.1016/S0301-0104(03)00388-4
dc.relation.urihttps://doi.org/10.1126/science.1104038
dc.relation.urihttps://doi.org/10.1063/1.1603740
dc.relation.urihttps://doi.org/10.1021/ja010893a
dc.relation.urihttps://doi.org/10.1016/S0301-0104(03)00173-3
dc.relation.urihttps://doi.org/10.1021/jp060821b
dc.relation.urihttps://doi.org/10.1002/hc.20433
dc.relation.urihttps://doi.org/10.1021/jp972825+
dc.relation.urihttps://doi.org/10.1002/jhet.5570270204
dc.relation.urihttps://doi.org/10.1002/jhet.5570280451
dc.relation.urihttps://doi.org/10.1016/0010-8545(95)01233-8
dc.relation.urihttps://doi.org/10.1016/S0010-8545(97)90167-3
dc.relation.urihttps://doi.org/10.3390/10020475
dc.relation.urihttps://doi.org/10.1002/jhet.5570310653
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dc.relation.urihttps://doi.org/10.1021/cr300122t
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dc.relation.urihttps://doi.org/10.3987/COM-08-S(F)80
dc.relation.urihttps://doi.org/10.3987/COM-09-S(S)83
dc.relation.urihttps://doi.org/10.1021/jf0201677
dc.relation.urihttps://doi.org/10.1016/j.arabjc.2010.06.001
dc.relation.urihttps://doi.org/10.1021/ct700248k
dc.relation.urihttps://doi.org/10.1002/jcc.1058
dc.relation.urihttps://doi.org/10.1021/ct300382a
dc.relation.urihttps://doi.org/10.1021/j150665a017
dc.relation.urihttp://webbook.nist.gov/cgi/cbook.cgi?ID=C578950&Mask=400#UV-Vis-Spec
dc.relation.urihttps://doi.org/10.1016/j.saa.2011.01.023
dc.relation.urihttps://doi.org/10.1002/jrs.2145
dc.relation.urihttps://doi.org/10.1016/j.saa.2009.02.022
dc.rights.holder© Національний університет „Львівська політехніка“, 2018
dc.rights.holder©Karpenko Yu., Omelyanchik L., Panasenko T., 2018
dc.subjectакридин-9(10H)-он
dc.subject1
dc.subject3
dc.subject4-оксадіазол
dc.subject1
dc.subject3
dc.subject4-оксадіазол-2-тіон
dc.subjectУФ-спектроскопія
dc.subjectмолекулярні орбіталі
dc.subjectквантово-хімічні розрахунки
dc.subjectacridine-9(10H)-one
dc.subject1
dc.subject3
dc.subject4-oxadiazole
dc.subject1
dc.subject3
dc.subject4- oxadiazole-2-thione
dc.subjectUV-spectroscopy
dc.subjectmolecular orbitals
dc.subjectquantum-chemical calculations
dc.titleExperimental and theoretical spectroscopic study of thione-thiol tautomerism of new hybrides 1,3,4-oxadiazole-2-thion with acridine-9(10H)-one
dc.title.alternativeЕкспериментальне і теоретичне спектроскопічне дослідження тіон-тіольної таутомерії нових гібридів 1,3,4-оксадіазол-2-тіону з акридин-9(10H)-оном
dc.typeArticle

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Chemistry & Chemical Technology. – 2018. – Vol. 12, No. 4