Elucidation of the dechlorination pathway of 1,2,3,4-TCDD through atomic charge calculation

Title
Elucidation of the dechlorination pathway of 1,2,3,4-TCDD through atomic charge calculation
Author(s)
이순화이병대[이병대]
Keywords
DENSITY; DIOXINS; EMISSIONS; DFT
Issue Date
201504
Publisher
TAYLOR & FRANCIS INC
Citation
DESALINATION AND WATER TREATMENT, v.54, no.4-5, pp.1421 - 1425
Abstract
The atomic charge of 1,2,3,4-TCDD as a model compound of dioxin using the Gaussian 03 program was compared with the radical dechlorination decomposition pathway reported in the literature. In the case of the atomic charge, the chlorine combined at the position of the carbon with a large negative charge value was found to have been dissociated first. Among the atomic charges, the CHelpG charge had the best agreement with the dechlorination degradation results in the literature. Based on the results, it is suggested that the radical dechlorination decomposition pathway of organic chlorinated compounds, including dioxins, can be predicted through atomic charge calculation.
URI
http://hdl.handle.net/YU.REPOSITORY/32747http://dx.doi.org/10.1080/19443994.2014.899523
ISSN
1944-3994
Appears in Collections:
공과대학 > 환경공학과 > Articles
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