On the inversion barrier in tetrabenzocyclooctatetraene
β 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
No coin nor oath required. For personal study only.
β¦ 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.
π SIMILAR VOLUMES
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.