Possible reaction pathways of selected organophosphorus and carbamate pesticides according to the DFT calculation method

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dc.authorscopusid57194014420
dc.authorscopusid54911752000
dc.contributor.authorEren, Bahar
dc.contributor.authorGürkan, Yelda Yalçın
dc.date.accessioned2023-05-06T17:19:32Z
dc.date.available2023-05-06T17:19:32Z
dc.date.issued2022
dc.departmentFakülteler, Ziraat Fakültesi, Biyosistem Mühendisliği Bölümü
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractThis research was carried out in order to analyse the reactions of three organophosphorus (OP) and three carbamate (CB) pesticides with the hydroxyl radical (.OH), and their degradation paths. The studied organophosphorus pesticides are Azamethiphos, Coumaphos, Temephos, and the carbamate pesticides are Methiocarb, Carbofuran, Pirimicarb. Initially, in the reactions, the initial geometries of the reactants were determined. Geometric optimisations were performed using the DFT/B3LYP/6-31G (d) basic set of Quantum Mechanical Density Functional Theory (DFT). For each molecule, degradation reaction mechanisms were tried to be clarified using the calculated energy values. Since the reactions of pesticides with .OH are essential in terms of both water treatment and atmospheric chemistry, energy values were calculated both at gaseous phase and aqueous phase by modelling the solvent effect. For each molecule, fragments were found out by analysing the bond lengths, bond angles, and energy values, and as a result, degradation paths were determined. © 2022 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
dc.description.sponsorshipNKUBAP.01
dc.description.sponsorshipAcknowledgements: The authors greatly appreciate Namık Kemal University Research Foundation for financial support. Project number: NKUBAP.01.GA.20.260 The authors declare that there is no conflict of interests regarding the publication of this paper.
dc.identifier.doi10.34049/bcc.54.3.F002
dc.identifier.endpage234
dc.identifier.issn0861-9808
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85140589482
dc.identifier.scopusqualityQ4
dc.identifier.startpage224
dc.identifier.urihttps://doi.org/10.34049/bcc.54.3.F002
dc.identifier.urihttps://hdl.handle.net/20.500.11776/11833
dc.identifier.volume54
dc.indekslendigikaynakScopus
dc.institutionauthorEren, Bahar
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.subjectCarbamate pesticides
dc.subjectDFT
dc.subjectOrganophosphorus pesticides
dc.titlePossible reaction pathways of selected organophosphorus and carbamate pesticides according to the DFT calculation method
dc.typeArticle

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