The reaction mechanism investigation of sulfonamides with OH radical by DFT


AYDOĞDU Ş., HATİPOĞLU A.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY, vol.99, no.11, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 99 Issue: 11
  • Publication Date: 2022
  • Doi Number: 10.1016/j.jics.2022.100752
  • Journal Name: JOURNAL OF THE INDIAN CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE
  • Keywords: DFT, Sulphonamides, OH radical, Global descriptors, Local descriptors, PHOTOCATALYTIC DEGRADATION, SULFA DRUGS, PHOTODEGRADATION, HYDROXYL, KINETICS, TIO2, SULFAMETHOXAZOLE, SULFAPYRIDINE, ANTIBIOTICS, OXIDATION
  • Yıldız Technical University Affiliated: Yes

Abstract

Sulfonamides (SAs) are an important group of antibiotics. Due to their widespread use, they have been found as micropollutants in different ecosystems. The presence of SAs in the environment is a serious threat to human health. Degradation reactions of SAs with OH radicals are important for their removal from the environment. This study aims to predict the reaction mechanisms of selected six SAs with center dot OH radical by the DFT method. For this purpose conceptual DFT has been applied to SA + OH degradation reactions to find possible reaction paths. The electronic properties, global and local descriptors of SAs have been calculated. Global and local descriptors are good parameters to predict the reaction mechanisms. Local descriptors were used to find the most suitable sites for the attack of the hydroxyl radical and to predict all possible products. The proposed products and mechanism of the reactions are in agreement with experimental data.