Clar theory for radical benzenoids. Academic Article

abstract

• Eric Clar's ideas concerning "aromatic sextets" are extended from closed-shell benzenoids to the case of radical benzenoids, particularly those where the unpaired electrons are largely localized on sites of one "type" (starred or unstarred). A quantitative format in terms of a new Clar polynomial is introduced to make quantitative correlations with a selection of numerical data, including delocalization energies, spin densities, and energy gaps between states of different spin multiplicities. The correlations are generally quite good, thereby further validating Clar's ideas and our extension and quantification of them.

authors

• Klein, Douglas

published proceedings

• J Chem Inf Model

author list (cited authors)

• Misra, A., Schmalz, T. G., & Klein, D. J.

citation count

• 15

complete list of authors

• Misra, Anirban||Schmalz, TG||Klein, DJ

publication date

• December 2009

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of Chemical Information and Modeling  Journal

keywords

• 0101 Pure Mathematics

PubMed Central ID

• 19916509

Digital Object Identifier (DOI)

• 10.1021/ci900321e

start page

• 2670

end page

• 2676

volume

• 49

issue

• 12

URL

• http://dx.doi.org/10.1021/ci900321e