Mechanism and thermal rate constants for the complete series reactions of chlorophenols with H

Environmental Science and Technology

Volumn 43, Issue 11, 2009, Pages 4105-4112

  Zhang, Qingzhu ^a   Qu, Xiaohui ^a   Wang, Hui ^b   Xu, Fei ^a   Shi, Xiangyan ^a   Wang, Wenxing ^a  

^a SHANDONG UNIVERSITY   (China)

^b TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; CHLOROPHENOL; CHLOROPHENOLS; DENSITY FUNCTIONAL THEORY METHODS; DIRECT DYNAMICS; ELEMENTARY STEPS; INTRAMOLECULAR HYDROGEN BONDING; KINETIC INFORMATION; MECHANISM AND KINETICS; O-H BOND; PCDD/FS; POLYCHLORINATED DIBENZO-P-DIOXINS AND DIBENZOFURANS; SERIES REACTION; SMALL-CURVATURE TUNNELING; SUBSTITUTED PHENOL; SUBSTITUTION PATTERNS; TEMPERATURE RANGE; THERMAL RATE CONSTANT;

ATOMS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; ORGANIC POLLUTANTS; PHENOLS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS;

RATE CONSTANTS;

CHLOROPHENOL; PHENOL DERIVATIVE; POLYCHLORINATED DIBENZODIOXIN; POLYCHLORINATED DIBENZOFURAN;

CHEMICAL BONDING; CHLOROPHENOL; HYDROGEN; INCINERATION; KINETICS; PCDD; PCDF;

ARTICLE; BINDING AFFINITY; CHEMICAL REACTION KINETICS; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; INCINERATION; REACTION ANALYSIS; TEMPERATURE;

CHLOROPHENOLS; HYDROGEN; KINETICS; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 66249096008     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es9001778     Document Type: Article

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