Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights

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dc.citation.epage454
dc.citation.issue4
dc.citation.spage448
dc.contributor.affiliationUniversity of Kelaniya
dc.contributor.authorPandithavidana, Dinesh R.
dc.contributor.authorKushani S. K. Hewage
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2023-12-13T10:02:55Z
dc.date.available2023-12-13T10:02:55Z
dc.date.created2010-03-16
dc.date.issued2010-03-16
dc.description.abstractДля розроблення похідних фенольних антиоксидантів застосовані розрахунки згідно теорії функціоналу густини. Детально проаналізовано ентальпії реакцій відносно різних механізмів первинної антиоксидантної дії. Розраховано вплив електронних донорів, орто-, мета- та пара-положень замісників, аллільного спряження та димеризації на антиоксидантну активність розроблених фенольних сполук.
dc.description.abstractDensity functional theory calculations were applied for designed phenolic antioxidant derivatives. The reaction enthalpies related to various mechanisms of primary antioxidant action were deliberated in detail. How antioxidant activity of designed phenolic compounds has been perturbed by electron donor and withdrawing substituents present at ortho, meta and para positions, allylic conjugation and the dimerization effect were computed.
dc.format.extent448-454
dc.format.pages7
dc.identifier.citationPandithavidana D. R. Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights / Dinesh R. Pandithavidana, Kushani S. K. Hewage // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 14. — No 4. — P. 448–454.
dc.identifier.citationenPandithavidana D. R. Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights / Dinesh R. Pandithavidana, Kushani S. K. Hewage // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 14. — No 4. — P. 448–454.
dc.identifier.doidoi.org/10.23939/chcht14.04.448
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/60570
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 4 (14), 2020
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dc.relation.referencesen[8] Mazzone G., Russo N., Toscano M., Comp. Theor. Chem.,2016, 1077, 39. https://doi.org/10.1016/j.comptc.2015.10.011
dc.relation.referencesen[9] Borgohain R., Guha A., Pratihar S., Handique J., Comp. Theor. Chem., 2015, 1060, 17. https://doi.org/10.1016/j.comptc.2015.02.014
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dc.relation.referencesen[11] Bordwell F., Zhang X., Satish A., Cheng J., J. Am. Chem. Soc., 1994, 116, 6605. https://doi.org/10.1021/ja00094a015
dc.relation.referencesen[12] Lind J., Shen X., Eriksen T., Merenyi G., J. Am. Chem. Soc., 1990, 112, 479. https://doi.org/10.1021/ja00158a002
dc.relation.referencesen[13] Bordwell F., Cheng J., J. Am. Chem. Soc., 1991, 113, 1736. https://doi.org/10.1021/ja00005a042
dc.relation.referencesen[14] Brinck T., Haeberlein M., Jonsson M., J. Am. Chem. Soc., 1997, 119, 4239. https://doi.org/10.1021/ja962931+
dc.relation.referencesen[15] Kamat J., Devasagayam T., Redox Rep., 1999, 4, 179. https://doi.org/10.1179/135100099101534882
dc.relation.referencesen[16] Klein E., Lukeš V., Ilcin M., Chem. Phys., 2007, 336, 51. https://doi.org/10.1016/j.chemphys.2007.05.007
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dc.relation.referencesen[18] Klein E., Lukeš V., J. Phys. Chem. A, 2006, 110, 12312. https://doi.org/10.1021/jp063468i
dc.relation.referencesen[19] Mazzone G., Malaj N., Russo N., Toscano M., Food Chem., 2013, 141, 2017. https://doi.org/10.1016/j.foodchem.2013.05.071
dc.relation.referencesen[20] Mazzone G., Malaj N., Galano A., et al.., RSC Adv., 2015, 5, 565. https://doi.org/10.1039/P.4RA11733F
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dc.relation.urihttps://doi.org/10.4103/0973-7847.70902
dc.relation.urihttps://doi.org/10.1039/C4RA13315C
dc.relation.urihttps://doi.org/10.1111/j.1541-4337.2011.00156.x
dc.relation.urihttps://doi.org/10.1016/0921-8734(92)90036-O
dc.relation.urihttps://doi.org/10.1016/j.molstruc.2009.04.031
dc.relation.urihttps://doi.org/10.1016/j.comptc.2015.10.010
dc.relation.urihttps://doi.org/10.3390/molecules24091646
dc.relation.urihttps://doi.org/10.1016/j.comptc.2015.10.011
dc.relation.urihttps://doi.org/10.1016/j.comptc.2015.02.014
dc.relation.urihttps://doi.org/10.1021/ja00220a088
dc.relation.urihttps://doi.org/10.1021/ja00094a015
dc.relation.urihttps://doi.org/10.1021/ja00158a002
dc.relation.urihttps://doi.org/10.1021/ja00005a042
dc.relation.urihttps://doi.org/10.1021/ja962931+
dc.relation.urihttps://doi.org/10.1179/135100099101534882
dc.relation.urihttps://doi.org/10.1016/j.chemphys.2007.05.007
dc.relation.urihttps://doi.org/10.3390/i3040407
dc.relation.urihttps://doi.org/10.1021/jp063468i
dc.relation.urihttps://doi.org/10.1016/j.foodchem.2013.05.071
dc.relation.urihttps://doi.org/10.1039/C4RA11733F
dc.relation.urihttps://doi.org/10.1021/ja002455u
dc.relation.urihttps://doi.org/10.1103/PhysRevA.38.3098
dc.rights.holder© Національний університет “Львівська політехніка”, 2020
dc.rights.holder© Pandithavidana D., Hewage K., 2020
dc.subjectтеорія функціоналу густини
dc.subjectфенольні антиоксиданти
dc.subjectмеханізм HAT
dc.subjectмеханізм SET–PT
dc.subjectdensity functional theory
dc.subjectphenolic antioxidants
dc.subjectHAT mechanism
dc.subjectSET–PT mechanism
dc.titleAntioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights
dc.title.alternativeАнтиоксидантний потенціал нових фенольних похідних: комп‘ютерний аналіз
dc.typeArticle

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Chemistry & Chemical Technology. – 2020. – Vol. 14, No. 4