Theoretical study of hydrogenated buckminsterfullerene derivatives with benzenoid rings, $C_{60}H_{60 - 6n}$ (n= 1–8)

Rathna, A and Chandrasekhar, Jayaraman (1993) Theoretical study of hydrogenated buckminsterfullerene derivatives with benzenoid rings, $C_{60}H_{60 - 6n}$ (n= 1–8). In: Chemical Physics Letters, 206 (1-4). pp. 217-224.

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Abstract

The equilibrium geometries, heats of formation, and harmonic vibrational frequencies of hydrogenated buckminsterfullerene derivatives $C_{60}H_{60 - 6n}$ containing 1–8 benzenoid units were computed using MNDO and AM1 methods. Although the Hessian indices indicate that all such structures are true minima, the T symmetry structure of $C_{60}H_{36}$ with four benzene rings is calculated to be the best prospect for experimental characterization. The relative stabilities of the various derivatives are principally controlled by angle strain at the $sp^2$ and $sp^3$ carbon atoms.

Item Type:	Journal Article
Publication:	Chemical Physics Letters
Publisher:	Elsevier
Additional Information:	Copyright of this article belongs to Elsevier.
Department/Centre:	Division of Chemical Sciences > Organic Chemistry
Date Deposited:	17 Jul 2006
Last Modified:	19 Sep 2010 04:30
URI:	http://eprints.iisc.ac.in/id/eprint/7892

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