ISSN:
1432-2234
Keywords:
Polymers
;
Oligomers
;
Benzenoids
;
Resonance
;
Conjugation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary We have initiated a comparative study of several families of structurally closely related large benzenoid hydrocarbons of increasing number of fused benzene rings. Local and global properties of such molecules have been studied with a particular interest in investigating the closeness of finite-size molecules for modelling infinite polymeric structures having the same structural patterns. We focus in this report on two questions: (1) how large is a finite molecule which well approximates an infinite system? and (2) how do terminal groups influence local properties in the central part of the molecule as we approach the infinite system. Emphasis in this report is on extraction of high-accuracy limiting values for selected molecular properties from limited data on a few smaller members of structurally related molecules.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01119779
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