Resilience of the fullerene cage: analysis of distortions in computed structures of fullerene derivatives

Rathna, A and Chandrasekhar, Jayaraman (1994) Resilience of the fullerene cage: analysis of distortions in computed structures of fullerene derivatives. In: Journal of Molecular Structure, 327 (2-3). pp. 255-263.

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Abstract

The extent of cage distortion in a number of structures of fullerene derivatives, $C_{60}H_{60-6n}$ (n = O-8), optimized using the MNDO procedure is evaluated. Isomers containing isolated benzenoid rings distributed over the fullerene framework with the highest possible symmetry have been considered. For $C_{60}H_{24}$, $C_{60}H_{36}$ and $C_{60} H_{48}$, $T_h$ symmetry structures with localized double bonds also have been analyzed. The fullerene cage is indicated to withstand severe distortions following derivatization, with all calculated structures being true minima with a Hessian of zero. Particularly large deviation of the carbon framework from the spheroidal shape is found in $C_{60}H_{30}$, $C_{60}H_{36}$ and $C_{60}H_{42}$, which are nonetheless computed to be relatively stable. Cage distortions have been quantified in terms of moments of inertia values. For a given hydride, the isomer with the lower average moment of inertia is more stable. Further, along the series $C_{60}$ to $C_{60}H_{60}$, successive hydrogenation is energetically favorable when the increase in cage moment of inertia is smaller.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier
Additional Information:	The copyright of this article belongs to Elsevier.
Department/Centre:	Division of Chemical Sciences > Organic Chemistry
Date Deposited:	31 Aug 2006
Last Modified:	19 Sep 2010 04:30
URI:	http://eprints.iisc.ac.in/id/eprint/8090

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