Literature DB >> 12086502

On the number of benzenoid hydrocarbons.

Markus Vöge1, Anthony J Guttmann, Iwan Jensen.   

Abstract

We present a new algorithm which allows a radical increase in the computer enumeration of benzenoids b(h) with h hexagons. We obtain b(h) up to h = 35. We prove that b(h) approximately const.kappa(h), prove the rigorous bounds 4.789 < or = kappa < or = 5.905, and estimate that kappa = 5.16193016(8). Finally, we provide strong numerical evidence that the generating function summation operator b(h)z(h) approximately A(z) log(1 - kappa z), estimate A(1/kappa) and predict the subleading asymptotic behavior. We also provide compelling arguments that the mean-square radius of gyration <R(g)(2)>(h) of benzenoids of size h grows as h(2 nu), with nu = 0.64115(5).

Entities:  

Year:  2002        PMID: 12086502     DOI: 10.1021/ci010098g

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN: 0095-2338


  1 in total

1.  Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space.

Authors:  Tanfeng Zhao; Qingyou Zhang; Hailin Long; Lu Xu
Journal:  PLoS One       Date:  2014-07-17       Impact factor: 3.240

  1 in total

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