Presumed decomposition pathway of pentachlorophenol through atomic charge calculation and photodecomposition experiments |
| |
Authors: | Byung-Dae Lee Masaaki Hosomi |
| |
Affiliation: | (1) Division of Health, Uiduk University, Kangdong, Kyongju, 780-713, Korea;(2) Department of Chemical Engineering, Tokyo University of Agriculture and Technology, Koganei Tokyo, 184-8588, Japan |
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|