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On Canonical Numbering of Carbon Atoms in Fullerenes: C60 Buckminsterfullerene

Plavšić, Dejan; Vukičević, Damir; Randić, Milan (2005) On Canonical Numbering of Carbon Atoms in Fullerenes: C60 Buckminsterfullerene. Croatica Chemica Acta, 78 (4). pp. 493-502. ISSN 0011-1643

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Abstract

Numbering of atoms in relatively large molecules, such as fullerenes appears for most part to be arbitrary or based on ad hoc schemes. We argue in favor of the use of a particular canonical labeling of atoms in molecules based on the smallest possible binary molecular code obtained from the adjacency matrix when its rows are read from left to right and from top to bottom. The approach has been illustrated with buckminsterfullerene. We have outlined advantages of the approach and have shown that finding canonical labels is practical even in the case of large regular graphs.

Item Type: Article
Uncontrolled Keywords: fullerenes; buckminsterfullerene canonical labeling; canonical adjacency matrix; compact molecular codes; symmetry properties; chemical graphs; proposed nomenclature; resonance energies; hydrocarbons; principles; chemistry; rearrangement; aromaticity
Subjects: NATURAL SCIENCES > Chemistry
Divisions: NMR Center
Projects:
Project titleProject leaderProject codeProject type
Diskretna matematika i primjeneDragutin Svrtan0037117MZOS
Strukturna i biološka istraživanja novih kompleksnih spojevaLjerka Tušek-Božić0098035MZOS
Nuklearna magnetska rezonancija i proračuni bioorganskih molekulaDražen Vikić-Topić0098059MZOS
Depositing User: Dejan Plavšić
Date Deposited: 30 Oct 2013 13:12
Last Modified: 14 Feb 2014 15:37
URI: http://fulir.irb.hr/id/eprint/873

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