Computational studies on the electrocyclizations of 1-amino-1,3,5- hexatrienes

Journal of Organic Chemistry

Volumn 69, Issue 23, 2004, Pages 8024-8028

  Guner, Vildan Adar ^a,b   Houk, K N ^a   Davies, Ian W ^c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HACETTEPE UNIVERSITY   (Turkey)

^c MERCK RESEARCH LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTATIONAL METHODS;

ELECTRON-DONATING; HYBRID DENSITY FUNCTION;

ELECTRONS;

1 AMINO 1,3,5 HEXATRIENE; ALKENE DERIVATIVE; HEXATRIENE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CYCLIZATION; ELECTROCYCLIZATION; ELECTRON; ELECTRON TRANSPORT;

EID: 8644257514     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo048540s     Document Type: Article

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36. Conformations correspond to the following: 10A, s-trans-carbonyl, E-dimethylamine; 10F, s-cis-carbonyl, Z-dimethlyamine; 14F, s-trans-carbonyl, E-dimethylamine; 14B, cis-carbonyl, Z-dimethylamine; 11F, s-cis-carbonyl, Z-dimethylamine; 14B, s-cis-carbonyl, Z-dimethylamine. The most and the least stable conformations are A and F for 10, F and B for 14 and 11.