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Data on generation of Kekulé structures for graphenes, graphynes, nanotubes and fullerenes and their aza-analogs
Sergey Trepalin1, Sasha Gurke2, Mikhail Akhukov3
1Institute of Physiologically Active Compounds, Russian Academy of Sciences, Chernogolovka, Moscow Region 142432, Russia.
Abstract:
Two new features are added to existing algorithms for kekulization of chemical structures, i.e., handling of triple and cumulene bonds in cycles and use of random atom sorting to remove unmatched atoms. Handling of triple and cumulene bonds enables kekulization of graphynes and graphdiynes. Random sorting speeds up the calculation time, i.e., kekulization of large chemical structures containing about 107 atoms takes ≤1 min on a typical PC. Source codes (Pascal, GNU GPL license) are included as a compiled application (Windows 64). Calculation times and unmatched atom statistics are provided for graphenes, graphynes, nanotubes, graphyne nanotubes and fullerenes. Benchmark comparisons are made for some data.
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