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Analytical approach to very large benzenoid polymers
Author(s) -
Živković T.,
Randić M.,
Klein D. J.,
Zhu H.Y.,
Trinajstić N.
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540160415
Subject(s) - benzene , polymer , conjugated system , molecule , carbon fibers , aromaticity , computational chemistry , mathematics , materials science , chemistry , organic chemistry , algorithm , composite number
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.