Jerry Dias - 178.     The Polyhex/Polypent Topological Paradigm: Spectacular Regularities in the Isomer Numbers and Topological Properties of Select Subclasses of Benzenoid Hydrocarbons and Related Systems

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  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.

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