Proton-induced accelerated decay of the fungicide,vinclozolin, on TiO2 surface under solar irradiation: Experimental and DFT study |
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Authors: | Ivan Osipov Mikhail Y Gorbachev |
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Institution: | Department of Quantum Chemistry, Institute of Chemistry, Academy of Sciences of Moldova, Kishinev, Republic of Moldova |
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Abstract: | The photochemical degradation of vinclozolin by addition of titanium dioxide on silica support has been examined both experimental and quantum-chemically. Solar irradiation of vinclozolin on silica with and without addition of titanium dioxide for 6 h resulted in 21% and 97.8% vinclozolin residues, respectively. In both these cases, phototransformation leads to the formation of (3,5-dichlorophenyl isocyanate) and (3,5-dichloroaniline). The presence of the intermediary product resulted from opening of the 2,4-oxazolidine-dione ring is also confirmed by GS-MS and LC-MS chromatography. The proton-induced mechanism of vinclozolin decay at the above experimental conditions is clarified on the base of DFT calculations. |
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Keywords: | Vinclozolin titanium dioxide silica phototransformation DFT calculations |
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