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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. January 2002, Volume 1, Number 1, 10-22 |
Toroidal Fullerenes from Square Tiled Tori
Mircea V. Diudea, Ioan Silaghi-Dumitrescu, and Bazil Parv
Internet Electron. J. Mol. Des. 2002, 1, 10-22
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Abstract:
Novel carbon allotropes, with finite molecular structure, including spherical
(classical) fullerenes, capsulenes, tubulenes, barrellenes, and torrenes are nowadays currently
produced and investigated. These classes of compounds have beautiful architectures and
show unusual properties that are very promising for the development of nanotechnologies.
A novel method for computer generation of toroidal fullerenes, based on appropriate
cuttings performed on square tori, is herein presented. The obtained structures were
investigated with molecular mechanics and semiempirical PM3 approaches. Our method
provides toroidal objects representing pertinent models for real molecular structures.
A novel way in constructing toroidal fullerenes (namely by operating on a square-like
net, embedded onto a toroidal surface) is added to the well-known graphite zone-folding
and adjacency matrix eigenvector procedures. Preliminary data show torranes
(fully hydrogenated) rather than torrenes (aromatic or olefinic) as stable chemical
toroidal structures. The software program TORUS 1.0 (in DELPHI 4.0) is available
on request.
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