Azinfos metil'in moleküler modelleme yöntemiyle parçalanması
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Dosyalar
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Namık Kemal Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
Azinfos metil (O,O-dimetil-S-[(4-okso-1,2,3-benzo-triazin-3(4H)-il)metil]fosforoditioat) geniş spektrumlu bir organofosfat insektisitidir. Kendi sınıfındaki diğer pestisitler gibi böcek öldürücü özelliğe sahip olmasının asetilkolinesteraz inhibitörü olmasına borçludur. Azinfos metil sıklıkla aktif Guthion, Gusathion (GUS), Gusathion-M, Crysthyron, Cotnion, Cotnion-metil, Metiltrizotion, Carfene, Bay9027, Bay17147 ve R-1852 gibi organofosforlu pestisitler olarak kullanılır. Yapılan çalışmada Azinfos metil molekülü ile OH radikali arasındaki gerçekleşebilecek olan tepkime yolları teorik olarak incelenmiştir. Molekülün optimize geometrileri Gauss-View 5 programı ile çizilmiş ve Gaussian 09 programı kullanılarak en düşük enerjideki halleri belirlenmiştir. Moleküllerin bağ uzunlukları ve bağ açıları hesaplanarak geometrik yapı analizi yapılmıştır. Buradaki temel amaç sulu ortam ve gaz ortamındaki Azinfos metil ve OH radikali arasındaki reaksiyondaki en muhtemel ürünü belirlemektir. Azinfos metil molekülü OH radikali ile gerçekleştirdiği tepkimeler sonucunda oluşan ürünler belirlenip geometrik optimizasyonları yarı ampirik AM1, Ab initio Hartree Fock HF/6-31G ve ve Fonksiyonel Yoğunluk Teorisi (DFT) yöntemleri ile gerçekleştirilmiştir. Çözme modeli olarak COSMO kullanılmıştır. Kullanılan bu yöntem sayesinde molekülün yüzey alanındaki polarizasyonlar ile çözücü arasındaki reaksiyonun gerçekleştiği alan belirlenir. Suyun dielektrik özelliği sayesinde reaksiyon ortamı stabilize hale getirilir.
Azinphos methyl (O, O-dimethyl-S - [(4-oxo-1,2,3-benzo-triazin-3 (4H) -yl) methyl] phosphorodithioate) is a broad spectrum organophosphate insecticide. Like other pesticides in its class, it is borne to be an acetylcholinesterase inhibitor because of its pesticidal properties. Azinfos is often used as organophosphate pesticides such as Guthion, Gusathion (GUS), Gusathion-M, Crysthyron, Cotnion, Cotnion-methyl, Metiltrizione, Carfene, Bay9027, Bay17147 and R-1852. In the present work, the possible reactions between the azinphos methyl molecule and the OH radical have been theoretically investigated. The molecular optimized geometries were drawn with the Gauss-View 5 program and the lowest energy states were determined using the Gaussian 09 program. Geometric structure analysis was performed by calculating bond lengths and bond angles of the molecules. The main purpose here is to identify the most likely reaction product between the aqueous medium and the azinphos methyl and OH radical in the gas medium. Azinfos methylmolecules were identified by OH radical reaction and their geometrical optimizations were performed by semi-empirical AM1, Ab initio Hartree Fock HF / 6-31G and Functional Density Theory (DFT) methods. COSMO was used as the dissolution model. By this method, the area of the reaction between the polarizations of the molecule surface and the solvent is determined. The reaction medium is stabilized by the water dielectric property.
Azinphos methyl (O, O-dimethyl-S - [(4-oxo-1,2,3-benzo-triazin-3 (4H) -yl) methyl] phosphorodithioate) is a broad spectrum organophosphate insecticide. Like other pesticides in its class, it is borne to be an acetylcholinesterase inhibitor because of its pesticidal properties. Azinfos is often used as organophosphate pesticides such as Guthion, Gusathion (GUS), Gusathion-M, Crysthyron, Cotnion, Cotnion-methyl, Metiltrizione, Carfene, Bay9027, Bay17147 and R-1852. In the present work, the possible reactions between the azinphos methyl molecule and the OH radical have been theoretically investigated. The molecular optimized geometries were drawn with the Gauss-View 5 program and the lowest energy states were determined using the Gaussian 09 program. Geometric structure analysis was performed by calculating bond lengths and bond angles of the molecules. The main purpose here is to identify the most likely reaction product between the aqueous medium and the azinphos methyl and OH radical in the gas medium. Azinfos methylmolecules were identified by OH radical reaction and their geometrical optimizations were performed by semi-empirical AM1, Ab initio Hartree Fock HF / 6-31G and Functional Density Theory (DFT) methods. COSMO was used as the dissolution model. By this method, the area of the reaction between the polarizations of the molecule surface and the solvent is determined. The reaction medium is stabilized by the water dielectric property.
Açıklama
Anahtar Kelimeler
Azinfos Metil, Guthion, Ach, AchE, Gaussian09, DFT, Azinfos Methyl