Tekirdağ ili Süleymanpaşa ilçesini besleyen yerüstü sularında bulunan pestisitlerin mevsimsel değişimlerinin ve bozunma reaksiyonlarının hesapsal incelenmesi
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Dosyalar
Tarih
2021
Yazarlar
Dergi Başlığı
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Yayıncı
Tekirdağ Namık Kemal Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu çalışmada, yüzeysel sularda kontrol edilmesi gereken pestisitlerden olan 2,3,4,5,6 pentaklorotoluen, Benzilbenzoat, Demeton, Dioktilftalat, İzopropilbenzen, İsodrin, o-Ksilen, N,N,N,N tetrametilbenzen ve Permetrin moleküllerinin OH radikali arasında meydana getireceği olası reaksiyon yolları belirlenmiştir. Optimize geometrileri Gauss View 5 ile çizilmiş, sonrasında 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 ortamda yüzeysel sularda kontrol edilmesi gereken pestisitlerden olan 2,3,4,5,6 pentaklorotoluen, Benzilbenzoat, Demeton, Dioktilftalat, İzopropilbenzen, İsodrin, o-Ksilen, N,N,N,N tetrametilbenzen ve Permetrin'in OH radikali ile etkileşiminin en muhtemel reaksiyon yollarınını belirlemektir. En düşük enerjili molekül, en kararlı yapıya sahiptir. Bu çalışmalar haricinde Tekirdağ İli Süleymanpaşa İlçesini merkez mahalleleri besleyen Naip Barajından 4 farklı mevsimde alınan su numunelerinde bahsi geçen 9 pestisitin mevsimsel değişimleri incelenmiştir. Sonuçlar deneysel çalışmalara yol gösterecek olup parçalanma mekanizmasını belirlemektedir.
In this study, the possible reaction paths of 2,3,4,5,6 pentachlorotoluene, Benzylbenzoate, Demeton, Dioctylphytalate, İzopropylbenzene, İsodrine, o-Xylen, N,N,N,N tetramethylbenzene and Permetrin molecules with OH radical. Optimized geometries are drawn with Gauss View 5. Later, with the Gaussian 09 program, geometric optimization was made and the lowest energy states were found. Geometric structure analysis was done and bond lengths and bond angles were calculated. The purpose of this study is to determine the most likely way of interaction of 2,3,4,5,6 pentachlorotoluene, Benzylbenzoate, Demeton, Dioctylphytalate, İzopropylbenzene, İsodrine, o-Xylen, N,N,N,N tetramethylbenzene and Permetrin molecules and OH in the gas phase and aqueous medium. The effect of solvent water, COSMO is used as the dissolution model and has a stabilizing effect in reducing the energy in the reactions. The lowest energy molecule has the most stable structure. Apart from these studies, the seasonal changes of the 9 pesticides mentioned in the water samples taken in 4 different seasons from the Naip Dam, which feeds the central neighborhoods of Süleymanpaşa District of Tekirdağ Province, were examined. These results will guide experimental studies and determine the fragmentation mechanism.
In this study, the possible reaction paths of 2,3,4,5,6 pentachlorotoluene, Benzylbenzoate, Demeton, Dioctylphytalate, İzopropylbenzene, İsodrine, o-Xylen, N,N,N,N tetramethylbenzene and Permetrin molecules with OH radical. Optimized geometries are drawn with Gauss View 5. Later, with the Gaussian 09 program, geometric optimization was made and the lowest energy states were found. Geometric structure analysis was done and bond lengths and bond angles were calculated. The purpose of this study is to determine the most likely way of interaction of 2,3,4,5,6 pentachlorotoluene, Benzylbenzoate, Demeton, Dioctylphytalate, İzopropylbenzene, İsodrine, o-Xylen, N,N,N,N tetramethylbenzene and Permetrin molecules and OH in the gas phase and aqueous medium. The effect of solvent water, COSMO is used as the dissolution model and has a stabilizing effect in reducing the energy in the reactions. The lowest energy molecule has the most stable structure. Apart from these studies, the seasonal changes of the 9 pesticides mentioned in the water samples taken in 4 different seasons from the Naip Dam, which feeds the central neighborhoods of Süleymanpaşa District of Tekirdağ Province, were examined. These results will guide experimental studies and determine the fragmentation mechanism.
Açıklama
Anahtar Kelimeler
Kimya, Chemistry
