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Through ring umbrella inversion of a molecular rattle

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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Official URL: http://dx.doi.org/10.1016/S0009-2614(02)01445-8

Abstract

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
URI: http://eprints.iisc.ernet.in/id/eprint/39501

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