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http://dx.doi.org/10.4491/KSEE.2014.36.6.442

Degradation of Sulfonamide Antibiotic Substances by Ozonation: An Experimental and Computational Approach  

Won, Jung Sik (Department of Environmental Engineering, Changwon National University)
Lim, Dong Hee (Department of Environmental Engineering, Chungbuk National University)
Seo, Gyu Tae (Department of Environmental Engineering, Changwon National University)
Publication Information
Journal of Korean Society of Environmental Engineers / v.36, no.6, 2014 , pp. 442-450 More about this Journal
Abstract
Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.
Keywords
Density Functional Theory; Ozonation; Molecular Orbital; Antibiotic; Spectroscopy Analysis;
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Times Cited By KSCI : 2  (Citation Analysis)
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