Clar theory for molecular benzenoids. Academic Article

abstract

• Eric Clar's ideas concerning "aromatic sextets" are extended to a quantitative format in terms of a polynomial called the "Clar 2-nomial", along with related derivative quantities. The quantification is successfully tested to make correlations with a selection of numerical data, including resonance energies, bond lengths, and NICS ring-aromaticity values.

authors

• Klein, Douglas

published proceedings

• J Phys Chem A

author list (cited authors)

• Misra, A., Klein, D. J., & Morikawa, T.

citation count

• 28

complete list of authors

• Misra, Anirban||Klein, DJ||Morikawa, T

publication date

• February 2009

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 0101 Pure Mathematics

PubMed Central ID

• 19132846

Digital Object Identifier (DOI)

• 10.1021/jp8038797

start page

• 1151

end page

• 1158

volume

• 113

issue

• 6