Cooperative and competitive effects of substituents at C1 and C4 on the barriers to ring inversion of 5,5-difluorobicyclo[2.1.0]pentanes

Journal of Organic Chemistry

Volumn 71, Issue 8, 2006, Pages 2982-2986

  Shelton, G Robert ^a   Hrovat, David A ^a   Borden, Weston Thatcher ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORINE; MOLECULAR STRUCTURE; PARAFFINS;

RING INVERSION; TETRAFLUORO COMPOUNDS; TRANSITION STRUCTURE (TS);

AROMATIC COMPOUNDS;

BICYCLO COMPOUND; CYCLOALKANE DERIVATIVE; FLUORINE DERIVATIVE; PENTANE;

ARTICLE; CALCULATION; CONFORMATION; CONJUGATION; ENTHALPY; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR STABILITY;

EID: 33645766260     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo052538z     Document Type: Article

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26. (a) The CASSCF geometries of 1a-f and of the singlet and triplet states of 2a-f are available as Supporting Information. Also available are the optimized geometries and energies of the singlet diradical intermediates that were located for 2a,c, and e.
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