The contributions of through-bond interactions to the singlet - triplet energy difference in 1,3-dehydrobenzene

Journal of Physical Chemistry A

Volumn 113, Issue 38, 2009, Pages 10351-10358

  Wei, Haiyan ^a   Hrovat, David A ^a   Mo, Yirong ^b   Hoffmann, Roald ^c   Borden, Weston Thatcher ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b WESTERN MICHIGAN UNIVERSITY   (United States)

^c Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CCSD; HYPERCONJUGATION; OPTIMIZED GEOMETRIES; SELF-CONSISTENT FIELD; SINGLET STATE; SINGLET-TRIPLET; THROUGH-BOND INTERACTIONS; VALENCE BONDS;

ARCTIC ENGINEERING; STABILIZATION;

TERBIUM ALLOYS;

BENZENE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION;

BENZENE; COMPUTER SIMULATION; MODELS, CHEMICAL;

EID: 70349241635     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905222f     Document Type: Article

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56. A.
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