Journal
ENVIRONMENTAL CHEMISTRY LETTERS
Volume 8, Issue 2, Pages 139-143Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s10311-009-0200-7
Keywords
Atomic charge; Dechlorination pathway; Gaussian; Pentachlorophenol; Photodegradation
Funding
- Korean Government
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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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