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Theoretical studies on valence tautomerism between 1,6-methano[10]annulene and tricyclo[4.4.1.01,6]undeca-2,4,7,9-tetraene

URN to cite this document:
urn:nbn:de:bvb:355-epub-54929
DOI to cite this document:
10.5283/epub.5492
Cremer, Dieter ; Dick, Bernhard
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Date of publication of this fulltext: 05 Aug 2009 13:50


Abstract

The energy profiles for the valence-tautomeric equil. I.dblharw.II and III.dblharw.IV were detd. by ab initio calcns. The energy barrier for the forward and back reaction for I.dblharw.II was 7.3 and 2.3 kcal/mol; these values are .apprx.3 kcal/mol smaller than those for the III.dblharw.IV equil.


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