Calculating analysis of seasonal changes and degradation reactions of pesticides in surface waters feeding Süleymanpasa district, Tekirdag
Küçük Resim Yok
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Bulgarska Akademiya na Naukite
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the possible reaction paths of 2,3,4,5,6-pentachlorotoluene, benzylbenzoate and demeton molecules with OH radicals were determined. Optimized geometries were 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 and demeton molecules with OH in gas phase and in aqueous medium. The effect of solvent water was studied, COSMO was used as the dissolution model which had a stabilizing effect in reducing the energy in the reactions. The molecule with the lowest energy has the most stable structure. Apart from these studies, the seasonal changes of the 3 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. © 2023 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.
Açıklama
Anahtar Kelimeler
Gaussian 09, Pesticides, quantum mechanical methods
Kaynak
Bulgarian Chemical Communications
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
55
Sayı
3
