Computational examination of degradation reactions of Buprofezin

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dc.authorscopusid57942978100
dc.authorscopusid54911752000
dc.contributor.authorKurumoğlu, S.
dc.contributor.authorGürkan, Yelda Yalçın
dc.date.accessioned2023-05-06T17:20:48Z
dc.date.available2023-05-06T17:20:48Z
dc.date.issued2022
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractDegradation reactions of molecules to be investigated will be examined by molecular modeling methods and theoretical approaches will be proposed for reaction pathways. For this purpose, possible reactions were calculated using Gaussian 09 package program. DFT method was used in the theoretical study. In this study, possible reaction paths in the reaction between pesticide substances and OH radical were determined. Fragmentation reaction requires energy; OH radicals are used to degrade pesticide substances. The lowest energy molecule has the most stable structure. According to this, when we list the pesticide substances and fragments from the most stable to the most unstable, they are F4, F2, F1, F3, Buprofezin. These results will guide experimental workers and determine the mechanism of fragmentation. © 2022 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
dc.identifier.doi10.34049/bcc.54.3.F007
dc.identifier.endpage262
dc.identifier.issn0861-9808
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85140583653
dc.identifier.scopusqualityQ4
dc.identifier.startpage258
dc.identifier.urihttps://doi.org/10.34049/bcc.54.3.F007
dc.identifier.urihttps://hdl.handle.net/20.500.11776/11955
dc.identifier.volume54
dc.indekslendigikaynakScopus
dc.institutionauthorKurumoğlu, S.
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.publisherBulgarska Akademiya na Naukite
dc.relation.ispartofBulgarian Chemical Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBuprofezin
dc.subjectDFT
dc.subjectGaussian 09
dc.subjectPesticide
dc.titleComputational examination of degradation reactions of Buprofezin
dc.typeArticle

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