Dependence of Dewar resonance energy of benzenoid molecules on Kekulé structure count
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چکیده
منابع مشابه
Dependence of Dewar resonance energy of benzenoid molecules on Kekulé structure count
The dependence of the Dewar resonance energy (DRE) on the Kekulé structure count (K) was found to be significantly different from that earlier anticipated. Within classes of benzenoid isomers, the DRE increases either as K for 0.3 or as (ln K) for 2. Both functional dependencies result in approximate expressions for DRE of nearly equal accuracy. Approximations of the form DRE a K + b and DRE a'...
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The algebraic Kekulé structure of a finite catacondensed benzenoid graph with h hexagons is described by a binary code of length h. The procedure can be reversed, any (algebraic) Kekulé structure can be recovered from its binary code. c © 2007 Elsevier Ltd. All rights reserved.
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An algorithm is described by means of which the Kekulé structures of a catacondensed benzenoid molecule (with h hexagons) are transformed into binary codes (of length h). By this, computer-aided manipulations with, and memory-storage of Kekulé structures are much facilitated. Any Kekulé structure can easily be recovered from its binary code.
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ژورنال
عنوان ژورنال: Journal of the Serbian Chemical Society
سال: 2006
ISSN: 0352-5139,1820-7421
DOI: 10.2298/jsc0610039g