Mechanisms of the thermal cyclotrimerizations of fluoro- and chloroacetylenes: Density functional theory investigation and intermediate trapping experiments

Journal of the American Chemical Society

Volumn 133, Issue 28, 2011, Pages 10864-10877

  Yao, Zhong Ke ^a   Yu, Zhi Xiang ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

7-DIENE; CHLOROACETYLENE; CYCLOADDITIONS; CYCLOTRIMERIZATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIENOPHILES; DIMETHYL ACETYLENEDICARBOXYLATE; DIRADICALS; FRONTIER MOLECULAR ORBITALS; OPEN-SHELL; RATE DETERMINING STEP; SINGLET-TRIPLET; SUBSTITUENT EFFECT; TANDEM PROCESS; TETRAMERS; THEORETICAL PREDICTION; THEORETICAL STUDY; THERMAL REACTIONS; TRANSITION STATE;

BENZENE; DEHALOGENATION; DIMERIZATION; EXPERIMENTS; MALEIC ANHYDRIDE; MOLECULAR ORBITALS; OLEFINS; OLIGOMERS;

DENSITY FUNCTIONAL THEORY;

1,2,4 TRIHALO DEWAR BENZENE; 1,2,6 TRIHALO DEWAR BENZENE; ACETYLENE DERIVATIVE; ACETYLENEDICARBOXYLIC ACID DIMETHYL ESTER; BENZENE DERIVATIVE; CHLOROACETYLENE; FLUOROACETYLENE; MALEIC ANHYDRIDE; PHENYLCHLOROACETYLENE; UNCLASSIFIED DRUG;

ARTICLE; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; DIMERIZATION; ISOMERIZATION;

EID: 79960245738     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2021476     Document Type: Article

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