The Reactivities In Different HgCl Substitution Sites Of PCDDs/PCDFs

DOI

10.2991/emcpe-16.2016.124How to use a DOI?

Keywords

PCDD/Fs; HgCl group; HOMO/LUMO; electrostatic potential energy extreme points.

Abstract

PCDD/Fs and mercury are contaminants with high toxicity and heavy harm in power plants especially in waste incineration plants, and they could produce polychlorinated and mercury chloride based Dioxins under the environment of high temperature and high pressure. PeCDD, which replaces the positions of 1, 2, 3, 6, 7 sites on PCDDs, has widely sources and high toxicity. Polychlorinated and mercury chloride based Dioxins are dioxin-like substances. DFT (Density Functional Theory) is used to optimize the structures and then calculate HOMO/LUMO and the electrostatic potential energy extreme value is calculated in Multiwfn. By analyzing the bond length and bond angle, HOMO/LUMO and electrostatic potential energy extreme points, it is known that the Cl on HgCl groups is easy to lose electron, known as nucleophilic reaction. All the atoms but the HgCl group and the H atoms are able to adsorb electron, and the Cl atom on C-Cl bond is most likely to react electrophilically.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Zhengyang Gao
AU  - Peng Ji
PY  - 2016/08
DA  - 2016/08
TI  - The Reactivities In Different HgCl Substitution Sites Of PCDDs/PCDFs
BT  - Proceedings of the 2016 5th International Conference on Environment, Materials, Chemistry and Power Electronics
PB  - Atlantis Press
SP  - 428
EP  - 435
SN  - 2352-5401
UR  - https://doi.org/10.2991/emcpe-16.2016.124
DO  - 10.2991/emcpe-16.2016.124
ID  - Gao2016/08
ER  -