Symmetry specified enumeration of substituted derivatives: an easy solution to the complex problemстатья

Информация о цитировании статьи получена из Scopus, Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.

Работа с статьей


[1] Tratch S. S., Zefirov N. S. Symmetry specified enumeration of substituted derivatives: an easy solution to the complex problem // Russian Chemical Bulletin. — 2008. — Vol. 57, no. 2. — P. 235–252. Several sophisticated methods to solution of symmetry specified enumeration problems are available in the modern literature. In this paper we propose a simple technique that allows one to manually compute the exact numbers of fixed-symmetry derivatives for a given structure either with inclusion or ignoring the substitution patterns. The basic idea of the method suggested consists in the derivation of PA(3)lya-like cycle indices for the automorphism groups of specially constructed orbit partition graphs; the expansion of these indices and subsequent simple calculations result in the desired numbers of substituted derivatives with achiral substituents. Limitations of the new technique (and a method suggested earlier) depend on the relevance of the orbit partitions for particular subgroups of the point symmetry group. For illustration purposes, the results obtained for the prismane (D (3h) ) and adamantane (T (d) ) structures are discussed. In the former case the numbers of substituted derivatives can be found for all subgroups of the D (3h) group, whereas in the latter case these numbers can be determined for eight out of eleven subgroups of the T (d) point symmetry group. [ DOI ]

Публикация в формате сохранить в файл сохранить в файл сохранить в файл сохранить в файл сохранить в файл сохранить в файл скрыть