BUTRALİN MOLEKÜLÜNÜN BOZUNMA REAKSİYONLARININ HESAPSAL İNCELENMESİ

Year 2020, Volume: 6 Issue: 3, 337 - 346, 31.12.2020

Şimal Kürümoğlu Yelda Yalçın Gürkan

Abstract

Bu çalışmada pestisit moleküllerinden Butralin molekülünün OH radikali arasındaki meydana getireceği olası reaksiyon yolları belirlenmiştir. Optimize geometrileri Gauss View 5 ile çizilmiştir. Daha sonra, Gaussian 09 programı ile geometrik optimizasyon yapılarak en düşük enerjili halleri bulunmuştur. Geometrik yapı analizi yapılmış ve bağ uzunlukları ile bağ açıları hesaplanmıştır. Bu çalışmadaki amaç, gaz fazı ve sulu ortam içinde pestisit moleküllerinden Butralin molekülünün ve OH radikali etkileşiminin en muhtemel reaksiyon yolu belirlemektir. Çözücü suyun etkisi, çözme modeli olarak COSMO kullanılmış ve reaksiyonlarda enerjiyi azaltıp stabilize edici bir etkiye sahiptir. En düşük enerjili molekül en kararlı yapıya sahiptir. Buna göre Butralin molekülünün en kararlı fragmanı F5 molekülüdür. Bu sonuçlar deneysel çalışmalara yol gösterecek olup parçalanma mekanizmasını belirlemektedir.

Keywords

Butralin, hidroksil radikali, kuantum mekaniksel yöntemler, Gaussian09

Supporting Institution

Tekirdag Namik Kemal University

Project Number

NKUBAP.01.GA.20.260.

COMPUTATIONAL EXAMINATION OF DEGRADATION REACTIONS OF BUTRALIN

Abstract

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.

Keywords

Butralin, hydroxyl radical, DFT, Gaussian09

Project Number

NKUBAP.01.GA.20.260.

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