Molecules-in-molecule estimation of the extent of localization of Kekulan substructures in polycyclic aromatic hydrocarbons. uri icon

abstract

  • This article first revises graph-theoretical (local aromaticity and overall molecular) indices, introduced by M. Randi in 1975, for benzenoid hydrocarbons and somewhat improves them for computer enumeration. This goes beyond total Kekul structure enumeration, yielding an index calculation useful for the quantitative estimation of localization of different Kekulan substructures (including ethylene-, benzene-, annulene-, and radialene-units). This may be viewed as a "molecules-in molecule" approach to polycyclic aromatic hydrocarbons within the context of graph theoretical partitioning.

published proceedings

  • J Chem Inf Comput Sci

author list (cited authors)

  • Morikawa, T., Narita, S., & Klein, D. J.

citation count

  • 6

complete list of authors

  • Morikawa, Tetsuo||Narita, Susumu||Klein, Douglas J

publication date

  • November 2004