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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access September 21, 2012

Polybenzene multitori

Beata Szefler and Mircea Diudea
From the journal Open Chemistry

Abstract

Polybenzene unit BT_48 can dimerize either by identification of 8-membered rings to provide a diamond-like fcc net or by identifying the opening 12-membered rings to form intercalated dendrimer-dimers which can further grow and rather quickly superimpose over the diamond-like network. The third hypothetical moiety we consider here is an eclipsed isomer, that can form multitori as negatively curved structures of various complexity. Multitori can evolve spherically or show a linear periodicity, as in rods. The polybenzene (“armchair”) multitori BTA are compared to the (“zig-zag”) BTZ ones, proposed earlier by us. A graph-theoretical study related the structure of multitori to the genus of their embedding surface and established the lower and upper bound values of genus. The total energy per carbon atom, HOMO-LUMO gap and strain energy of BTA and BTZ multitori have been computed and the results obtained point to BTZ multitori to be at least as stable as C60 what suggests BTZ multitori can be eventually synthesized in laboratory.

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Published Online: 2012-9-21
Published in Print: 2012-12-1

© 2012 Versita Warsaw

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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