Enumeration of Benzenoid and Coronoid Hydrocarbons
نویسندگان
چکیده
منابع مشابه
A parallel algorithm for the enumeration of benzenoid hydrocarbons
We present an improved parallel algorithm for the enumeration of fixed benzenoids Bh containing h hexagonal cells. We can thus extend the enumeration of Bh from the previous best h = 35 up to h = 50. Analysis of the associated generating function confirms to a very high degree of certainty that Bh ∼ Aκh/h and we estimate that the growth constant κ = 5.161930154(8) and the amplitude A = 0.280849...
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A structure-descriptor EE, recently proposed by Estrada, is examined. If λ1, λ2, . . . ,λn are the eigenvalues of the molecular graph, then EE = n ∑ i=1 eλi . In the case of benzenoid hydrocarbons with n carbon atoms and m carbon-carbon bonds, EE is found to be accurately approximated by means of the formula a1 n cosh (√ 2m/n ) +a2, where a1 ≈ 1.098 and a2 =−0.64 are empirically determined fitt...
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We consider a family of structurally closely related fully-benzenoid hydrocarbons of increasing number of fused benzene rings. Local and global aromatic properties of such molecules are investigated with a particular interest in investigating the role of the finite size of such molecules in modelling the high-polymer or even graphite. An interesting alternation of local properties for benzene r...
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ژورنال
عنوان ژورنال: Zeitschrift für Naturforschung A
سال: 1987
ISSN: 1865-7109,0932-0784
DOI: 10.1515/zna-1987-0817