Quantum algebraic-combinatoric study of the conformational properties of n-alkanes. I

Gyula Tasi, Fujio Mizukami

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Based on quantum chemical calculation results, four rules were previously derived for the numbers and the sequences of the conformers of free n-alkane molecules. This paper builds up first an algebra to handle the conformational problem of n-alkanes. Partitioning the set of all sequences, the whole problem is then subdivided into three independent subcases. With the help of an equivalence relation, the sequences can be classified. According to the quantum chemical rules, certain equivalence classes do not represent conformers. A well-defined subcase of the whole problem is solved.

Original languageEnglish
Pages (from-to)55-64
Number of pages10
JournalJournal of Mathematical Chemistry
Volume25
Issue number1
DOIs
Publication statusPublished - Jun 1999

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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