title: Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure-property relationships.
abstract: Dehalogenation is one of the highly important degradation reactions for halogenated organic compounds (HOCs) in the environment, which is also being developed as a potential type of the remediation technologies. In combination with the experimental results, intensive efforts have recently been devoted to the development of efficient theoretical methodologies (e.g. multi-scale simulation) to investigate the mechanisms for dehalogenation of HOCs. This review summarizes the structural characteristics of neutral molecules, anionic species and excited states of HOCs as well as their adsorption behavior on the surface of graphene and the Fe cluster. It discusses the key physiochemical properties (e.g. frontier orbital energies and thermodynamic properties) calculated at various levels of theory (e.g. semiempirical, ab initio, density functional theory (DFT) and the periodic DFT) as well as their connections to the reactivity and reaction pathway for the dehalogenation. This paper also reviews the advances in the linear and nonlinear quantitative structure-property relationship models for the dehalogenation kinetics of HOCs and in the mathematical modeling of the dehalogenation processes. Furthermore, prospects of further expansion and exploration of the current research fields are described in this article.
authors.affiliation: Guizhou Provincial Key Laboratory for Information Systems of Mountainous Areas and Protection of Ecological Environment, Guizhou Normal University, Guiyang 550001, PR China.
authors.forename: Jin
authors.initials: J
authors.lastname: Luo
authors.affiliation: Guizhou Provincial Key Laboratory for Information Systems of Mountainous Areas and Protection of Ecological Environment, Guizhou Normal University, Guiyang 550001, PR China. Electronic address: jiweihu@yahoo.com.
authors.forename: Jiwei
authors.initials: J
authors.lastname: Hu
authors.affiliation: Department of Applied Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, PR China.
authors.forename: Xionghui
authors.initials: X
authors.lastname: Wei
authors.affiliation: Guizhou Provincial Key Laboratory for Information Systems of Mountainous Areas and Protection of Ecological Environment, Guizhou Normal University, Guiyang 550001, PR China.
authors.forename: Liya
authors.initials: L
authors.lastname: Fu
authors.affiliation: Guizhou Provincial Key Laboratory for Information Systems of Mountainous Areas and Protection of Ecological Environment, Guizhou Normal University, Guiyang 550001, PR China.
authors.forename: Lingyun
authors.initials: L
authors.lastname: Li
mesh_terms: D004785:Environmental Pollutants / Q000737:chemistry*; D052918:Environmental Restoration and Remediation; D054879:Halogenation; D006846:Hydrocarbons, Halogenated / Q000737:chemistry*; D007700:Kinetics; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D004785:Environmental Pollutants; D006846:Hydrocarbons, Halogenated
keywords: DFT; Dehalogenation; Molecular parameter; QSPR; Theoretical study