Theoretical Barrier to Rotation in Substituted Triptycenes: A Semi-empirical and Ab Initio Study
Date
1997
Authors
Ciampini, M.
Elsey, G.
Taylor, D.
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Journal article
Citation
Tetrahedron Letters: the international journal for the rapid publication of all preliminary communications in organic chemistry, 1997; 53(13):4661-4668
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Abstract
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 9-substituted triptycenes. Additionally, the general trends observed for derivatives which display the 'negative buttressing effect' are also reproduced well.