Theoretical dynamic studies on the reactions of CH3C(O)CH 3-nCln (n = 0-3) with the chlorine atom

Journal of Computational Chemistry

Volumn 29, Issue 5, 2008, Pages 809-819

  Ji, Yue Meng ^a   Zhao, Xiao Lei ^a   Liu, Jing Yao ^a   Wang, Ying ^a   Li, Ze Sheng ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Ab initio calculations; Rate constant; Reaction dynamics

Indexed keywords

CHLORINE; ENERGY BARRIERS; HYDROGEN BONDS; POTENTIAL ENERGY; RATE CONSTANTS;

AB INITIO CALCULATIONS; CARBONYL GROUP; REACTION DYNAMICS; REACTION MECHANISMS;

MOLECULAR DYNAMICS;

ACETONE; CHLORINATED HYDROCARBON; CHLORINE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; KINETICS; QUANTUM THEORY; SYNTHESIS; TEMPERATURE; THERMODYNAMICS;

ACETONE; CHLORINE; COMPUTER SIMULATION; HYDROCARBONS, CHLORINATED; KINETICS; MODELS, CHEMICAL; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

EID: 40549129986     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20825     Document Type: Article

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