Graph theory and theoretical chemistry

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Abstract

It is shown that the basis of VB and HMO methods is graph-theoretical in nature. Newer developments for both semiempirical methods explicitly use and highlight graph theory (GT). Contributions of GT to theoretical chemistry are reviewed, placing emphasis on condensed polycyclic aromatic systems. Relationships between the Kekulé structure count, or the number of perfect benzenoid rings in helicenes or isoarithmic catafusenes, and Fibonacci numbers are pointed out. Recent developments in the field of topological indices are outlined. An extensive list of leading references for 40 chemists active in chemical applications of GT is provided in the Table 2.

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