Polybenzene multitori

• Authors: Beata Szefler , Mircea Diudea
• Languages of publication: EN

Abstracts

EN

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. [...]

Keywords

EN

Polybenzene; Multitorus; High genus surface; Linear periodic network

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2012
• Volume: 10
• Issue: 6
• Pages: 1779-1785

Dates

published

1 - 12 - 2012

online

21 - 9 - 2012

Contributors

author

Beata Szefler

• Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, 85-950, Bydgoszcz, Poland

author

Mircea Diudea

• Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028, Cluj-Napoca, Romania

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Identifiers

DOI

10.2478/s11532-012-0113-3