Analytical approach to very large benzenoid polymers

作者：Tomislav P. Živković, Milan Randić, Douglas J. Klein, Huijia Zhu, Nenad Trinajstić · 发表于：Journal of Computational Chemistry · 年份：1995 · DOI：10.1002/jcc.540160415 · 被引用次数：14 · 研究领域：Synthesis and Properties of Aromatic Compounds、Graph theory and applications、Advanced Physical and Chemical Molecular Interactions

Abstract We consider rigorous evaluation of conjugated‐circuit 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 10 5 . © 1995 by John Wiley & Sons, Inc.