✦ LIBER ✦

Cyclooctatetraene and related systems. An ab initio SCF LCAO MO study

✍ Scribed by G. Wipff; U. Wahlgren; E. Kochanski; J.M. Lehn

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 334 KB
Volume: 11
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80504-3

No coin nor oath required. For personal study only.

✦ Synopsis

Minimal basis set non-empiricral SCF LCAO MO calculations on cyclooctatetiaene I, its &anion11 and its bicyclic valence tautomer III kad to i: ring inversion barrier of 17.8 kiral/mde for the ptient molecu!+ a phnar D,h structure for the dianion, and an energy difference of 3.9 kuijmok: bchveen I and III.

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