Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant the...

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Bibliographic Details
Main Authors: Weihua Wang, Wenling Feng, Wenliang Wang, Ping Li
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Molecules
Subjects:
methylidyne radical
2,3,7,8-tetrachlorodibenzo-p-dioxin
reaction mechanisms
theoretical calculations
Online Access:http://www.mdpi.com/1420-3049/23/10/2685

Internet

http://www.mdpi.com/1420-3049/23/10/2685

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