Publication Details (including relevant citation information):
J.R. Dias, Chem. Soc. Rev., 39, 1913-1924 (2010)
The informatics on benzenoid hydrocarbons and related systems is reviewed. This informatics involves a collection of algorithms used to discover, process, and analyze patterns in structure/formula data sets. The unique organization structure that emerges will be of interest to chemists having a potential interest in the field of polycyclic aromatic compounds, environmental chemists, material scientists, and other scientists wishing for a greater understanding of the formation of carbonaceous materials. This tutorial review will show that isomer enumeration can lead to significant chemical insights. The isomer number regularities will be shown to have a structural origin referred to as the polyhex/polypent topological paradigm. As an example, we will show why all the following PAH types have exactly 4 isomers: C30H14, C40H16, C45H17 (monoradicals), C57H19 (monoradicals), C62H20 (diradicals), C76H22 (diradicals), C48H24 (hpc), C60H30 (hpc), C54H22 (TRSs), C78H26 (TRSs), C90H28 (TRSs), C120H32 (TRSs), C48H24 (TRSs), C60H32 (TRSs), etc.