Possible reaction pathways of the acetamiprid molecule 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.accessioned2022-05-11T14:12:18Z
dc.date.available2022-05-11T14:12:18Z
dc.date.issued2018
dc.departmentFakülteler, Ziraat Fakültesi, Biyosistem Mühendisliği Bölümü
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractAcetamiprid, the major active ingredient of some pesticides, is a subclass of the neonicotinoid group and is used especially against whitefly, aphididae, leaf bugs, potato bugs which affect products such as cotton, tobacco, potato, tomato, nut, citrus, planted in greenhouses and fields. Quantum chemical calculations of density functional theory (DFT) were used to investigate the structural and physical characteristics of acetamiprid. The analysis was made on the probable reaction path of acetamiprid molecule with OH radicals. The calculation of the optimized geometry and the geometric optimization for determination of the lowest energy status were made by the Gauss View 5 and the Gaussian 09 program. Activation energy for the probable reaction paths was calculated and its most stable states from the thermodynamic perspective were determined for the different phases. The aim of this study is to estimate the degradation mechanism of acetamiprid molecule in gaseous phase, in ethanol and water as polar solvents, and in chloroform as a partially polar solvent, all of which were analysed through the conductor-like screening solvation model (COSMO) as the solvation model. The probable reaction path of the activation energy was calculated, and its most stable state in the thermodynamic frame was determined for these phases. © 2018 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
dc.description.sponsorshipAcknowledgements: The authors greatly appreciate Namik Kemal University Research Foundation for financial support. Project number: NKUBAP.01.GA.18.164 The authors declare that there is no conflict of interests regarding the publication of this paper.
dc.identifier.endpage52
dc.identifier.issn0861-9808
dc.identifier.scopus2-s2.0-85058147970
dc.identifier.scopusqualityQ4
dc.identifier.startpage45
dc.identifier.urihttps://hdl.handle.net/20.500.11776/5489
dc.identifier.volume50
dc.indekslendigikaynakScopus
dc.institutionauthorEren, Bahar
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.publisherBulgarian Academy of Sciences
dc.relation.ispartofBulgarian Chemical Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAcetamiprid
dc.subjectDFT
dc.subjectPesticide
dc.titlePossible reaction pathways of the acetamiprid molecule according to the DFT calculation method
dc.typeArticle

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