Quantification of pi-electron capacity of Kekulean substructures inbenzenoidhydrocarbons

abstract

• Generally a benzenoid hydrocarbon represented by a Kekulan molecular graph can be partitioned into base sets of Kekulan substructures (the molecules-in-molecule approach). For example, a Kekul structure is a composite of ethylene units (double bonds); and a Clar structure, of ethylene and benzene units. Such a Kekulan substructure accommodates or contains a fraction of the -electrons. We define two kinds of indices; a set of local indices representing the distribution of the -electrons in the whole molecule; and a net index estimating the -electron capacity of the associated partitioning. The stability afforded by such a partitioning increases as the net capacity index becomes larger. Copyright 2005 Taylor & Francis Inc.

authors

• Klein, Douglas

published proceedings

• POLYCYCLIC AROMATIC COMPOUNDS

author list (cited authors)

• Morikawa, T., & Klein, D. J.

citation count

• 1

complete list of authors

• Morikawa, T||Klein, DJ

publication date

• March 2005

publisher

• Taylor & Francis  Publisher

keywords

• Benzenoid Hydrocarbon
• Clar Structure
• Kekulean Substructure
• Molecules-in Molecule
• Pi-electron Capacity
• Pi-electron Distribution
• Resonance Superposition

Digital Object Identifier (DOI)

• 10.1080/10406630590912905

start page

• 129

end page

• 140

volume

• 25

issue

• 2

URL

• http://dx.doi.org/10.1080/10406630590912905