Das, Bidisa and Sebastian, KL (2002) Through ring umbrella inversion of a molecular rattle. In: Chemical Physics Letters, 365 (3-4). pp. 320-326.
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We report theoretical investigations on some [Ring]Li--(+) compounds, which can exhibit a through ring umbrella like inversion. Our studies predict cyclononatetraenyllithium to be molecular rattle, in which such inversions can occur. The potential energy for the motion is a double well, with an activation barrier of 11.50 kcal/mol. We find that the lithium should go through the ring easily by an excitation to nu = 17 vibrational level. (C) 2002 Elsevier Science B.V. All rights reserved.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to Elsevier Science.|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry|
|Date Deposited:||27 Jul 2011 10:03|
|Last Modified:||27 Jul 2011 10:03|
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