International Anatolia Academic Online Journal Health Sciences

Yazarlar: Şimal KÜRÜMOĞLU, Yelda YALÇIN GÜRKAN

Konular:Sağlık Bilimleri ve Hizmetleri

Anahtar Kelimeler:Butralin,Hydroxyl radical,DFT,Gaussian09

Özet: In this study, the possible reaction paths between the OH radical of the Butralin molecule, one of the pesticide molecules, were determined. Optimized geometries were drawn with Gauss View 5. Then, the lowest energy states were found by geometric optimization with Gaussian 09 programe. Geometric structure analysis was made and bond lengths and bond angles were calculated. The aim of this study is to determine the most likely reaction path of Butralin molecule and OH radical interaction among pesticide molecules in gase and water phase. The effect of solvent water, COSMO was used as the dissolving model and it has a stabilizing effect by reducing the energy in reactions. The lowest energy molecule has the most stable structure. Accordingly, the most stable fragment of the Butralin molecule is the F5 molecule. These results will guide experimental studies and determine the fragmentation mechanism.

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