期刊
ENVIRONMENTAL CHEMISTRY LETTERS
卷 8, 期 2, 页码 139-143出版社
SPRINGER HEIDELBERG
DOI: 10.1007/s10311-009-0200-7
关键词
Atomic charge; Dechlorination pathway; Gaussian; Pentachlorophenol; Photodegradation
资金
- Korean Government
Batch photodegradation of pentachlorophenol (PCP) was conducted with ultraviolet irradiation. The main intermediates were identified as 2,3,5,6-tetrachlorophenol, 2,3,4,6-tetrachlorophenol and 2,5-dichlorophenol. Based on the density functional theory, atomic charge values were applied to reveal the photodegradation pathway. A comparison of the results of the experiment confirms that PCP molecules are dechlorinated in the descending order of their atomic charge values. From these results, it appears that determining the atomic charge values of organohalogen compounds is a promising method for predicting the dechlorination position in photodegradation.
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