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On the inversion barrier in tetrabenzocyclooctatetraene

✍ Scribed by C.J. Finder; D. Chung; N.L. Allinger


Publisher
Elsevier Science
Year
1972
Tongue
French
Weight
205 KB
Volume
13
Category
Article
ISSN
0040-4039

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✦ Synopsis


Recently Figeys and Dralantsl

reported that the barrier to inversion of tetrabeneocyclooctatetraene (TBCOT) was 5 kcal/mol, using the nmr decoalescence of two diastereomeric methyl groups in a substituted derivative. Other cyclooctatetraene derivatives show much higher barriers to inversion than this (see Table ). in the range 13 -23 kcal/mol.


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configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.