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Theoretical Investigations on the Valence Tautomerism between 1,6‐Methanol[10]annulene and Tricyclo[4.4.1.0 1,6 ]undeca‐2,4,7,9‐tetraene
Author(s) -
Cremer Dieter,
Dick Bernhard
Publication year - 1982
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.198208651
Subject(s) - valence (chemistry) , physics , chemistry , quantum mechanics
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