ANALYTICAL APPROACH TO VERY LARGE BENZENOID POLYMERS Academic Article

abstract

• We consider rigorous evaluation of conjugatedcircuit resonance energies for families of structurally related benzenoid hydrocarbons of increasing size. Local and global aromatic properties of such molecules are investigated with particular interest in modeling high polymers. Using the algebra of large numbers, exact formulas for contributions from individual benzene rings of polymers with up to 25,000 repeating units (close to half a million carbon atoms) were derived. All arithmetic procedures were carried out in terms of whole numbers retaining all digits, of which there were sometimes more than 105. 1995 by John Wiley & Sons, Inc. Copyright 1995 John Wiley & Sons, Inc.

authors

• Klein, Douglas

published proceedings

• JOURNAL OF COMPUTATIONAL CHEMISTRY

author list (cited authors)

• ZIVKOVIC, T., RANDIC, M., KLEIN, D. J., ZHU, H. Y., & TRINAJSTIC, N.

citation count

• 10

complete list of authors

• ZIVKOVIC, T||RANDIC, M||KLEIN, DJ||ZHU, HY||TRINAJSTIC, N

publication date

• April 1995

publisher

• Wiley  Publisher

published in

• Journal of Computational Chemistry  Journal

Digital Object Identifier (DOI)

• 10.1002/jcc.540160415

start page

• 517

end page

• 526

volume

• 16

issue

• 4

URL

• http://dx.doi.org/10.1002/jcc.540160415