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Molecular roller and rocker on surfaces

Das, Bidisa and Sebastian, KL (2005) Molecular roller and rocker on surfaces. In: Journal of Computational and Theoretical Nanoscience, 2 (1). pp. 117-123.

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We present theoretical studies of a 'molecular roller' and a 'molecular rocker.' syn-tricyclooctadiene molecule chemisorbed on Al(100) can undergo a 'Cope like' rearrangement and behave like a molecular roller. The barrier height for the rolling motion is found to be 13.64 kcal/mol. We also present our results for a molecular rocker—semibullvalene molecule chemisorbed on Al(100) surface. We find that it can behave like a rocker with a barrier height of 21.57 kcal/mol for the rocking motion.

Item Type: Journal Article
Publication: Journal of Computational and Theoretical Nanoscience
Publisher: American Scientific Publishers
Additional Information: Copyright of this article belongs to American Scientific Publishers
Keywords: Fluxionality;Molecular Roller;Molecular Rocker; Syn-Tricyclooctadiene;Semibullvalene;Nanotechnology
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 10 Apr 2007
Last Modified: 27 Aug 2008 12:36
URI: http://eprints.iisc.ac.in/id/eprint/9759

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