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Theoretical barrier to rotation in substituted triptycenes: A semi-empirical and Ab initio study

✍ Scribed by Gordon M. Elsey; Marisa D. Ciampini; Dennis K. Taylor

Publisher: Elsevier Science
Year: 1997
Tongue: French
Weight: 421 KB
Volume: 53
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(97)00135-x

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✦ Synopsis

The semi-empirical molecular orbital method AM1 has been found to accurately reproduce both the structure and barrier to rotation in a wide variety of 9substituted triptycenes. Additionally, the general trends observed for derivatives which display the "negative buttressing effect" are also reproduced well.

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