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

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