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Simple Structural And Bonding Representations Of Fullerenes

Rathna, A and Chandrasekhar, J (1992) Simple Structural And Bonding Representations Of Fullerenes. In: Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 31 (5). F51-F55.

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Official URL: http://www.niscair.res.in/ScienceCommunication/Res...

Abstract

Bonding in buckminsterfullerene, C60, can be described in terms of a unique canonical representation in which all six membered rings have a benzenoid Kekule structure while the pentagons are all made of exclusively single bonds. The corresponding valence bond structure reflects the full symmetry of the molecule and is consistent with the observed bond length variations. Computational support for the bonding description is provided using localized MO's obtained at the MNDO level. The requirement of benzenoid structures for all the hexagons can be used as a criterion of stability of fullerenes which complements the pentagon isolation rule. A convenient two-dimensional representation of the fullerene structures incorporating the above bonding description is suggested, especially for use in mechanistic discussions.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to National Institute of Science Communication and Information Resources.
Keywords: Localized Molecular-Orbitals;Electronic-Structure; Icosahedral C-60;Cyclo-Additions;Pmo Analysis;Symmetrical Clusters;Carbon Clusters;Stability;Buckminsterfullerene; Regioselectivity.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Date Deposited: 30 May 2011 09:06
Last Modified: 30 May 2011 09:06
URI: http://eprints.iisc.ernet.in/id/eprint/37603

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