Annelated semibullvalenes: A theoretical study of how they 'cope' with strain

Journal of the American Chemical Society

Volumn 119, Issue 25, 1997, Pages 5921-5929

  Jiao, Haijun ^a   Nagelkerke, Ruby ^b   Kurtz, Henry A ^c   Williams, Richard Vaughan ^d   Borden, Weston Thatcher ^b   Von Ragué Schleyer, Paul ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITY OF WASHINGTON   (United States)

^c University of Memphis   (United States)

^d UNIVERSITY OF IDAHO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,5 HEXADIENE; SEMIBULLVALENE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL ANALYSIS; GEOMETRY; MAGNETIC FIELD; PHASE TRANSITION; PROTON NUCLEAR MAGNETIC RESONANCE; SPECTRAL SENSITIVITY; STRESS STRAIN RELATIONSHIP; THEORY; ULTRAVIOLET SPECTROSCOPY;

EID: 0030834306     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja963165+     Document Type: Article

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41. 5 bond with the cyclopropyl ring, rather than to an error in assignment. Our MP2(fc)/6-31Gψ optimized C-C distances in substituted cyclopropanes, 1.508 Å in methyl cyclopropane, 1.510 Å in 1,2-cisdimethylcyclopropane, and 1.511 Å in 1,2,3-trimethylcyclopropane, show no significant hyperconjugation effects.
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