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Allowed boundary sequences for fused polycyclic patches and related algorithmic problems
M Deza1, P W Fowler, V Grishukhin
1Department of Mathematics and Informatics, Ecole Normale Supérieure, Paris, France. michel.deza@ens.fr
Journal of Chemical Information and Computer Sciences
|March 30, 2001
Summary
This study presents algorithms for recognizing boundary circuit sequences of fused polycycles with 5 or 6 sides. It also tabulates hexagonal and pentagonal sequences, aiding in the study of chemical structures like benzenoid hydrocarbons.
Area of Science:
- Computational chemistry
- Graph theory
- Materials science
Background:
- Fused polycycles are fundamental structures in chemistry and materials science.
- Efficiently representing and analyzing these structures is crucial for understanding their properties.
Purpose of the Study:
- To develop constructive algorithms for recognizing boundary circuit sequences of fused polycycles.
- To tabulate specific types of sequences for further research.
Main Methods:
- Development of constructive algorithms for sequence recognition.
- Focus on polycycles with p=5 (pentagonal) and p=6 (hexagonal) sides.
- Tabulation of sequences up to length 8.
Main Results:
- A constructive algorithm is provided for recognizing pentagonal and hexagonal fused polycycle boundary sequences.
- A simpler algorithm is presented for planar hexagonal sequences.
- Tabulated lists of hexagonal and pentagonal sequences are generated.
Conclusions:
- The developed algorithms provide a method for identifying and analyzing fused polycycle structures.
- The tabulated sequences can serve as a basis for studying related chemical compounds, such as benzenoid hydrocarbons.