Analysis of 13C nuclear magnetic resonance chemical shifts of acyclic hydrocarbons

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Abstract
The 13C nmr chemical shifts of aliphatic hydrocarbons were derived from chemical shifts and probabilities of individual chain conformations. Conformer resonances were calculated with parameters developed for conformationally homogeneous cyclic molecules. Conformer populations were derived from bond rotation potentials and steric energy contributions, available from independent sources. This analysis contains non adjustable parameters. It represents a unified treatment of cyclic and acyclic hydrocarbon resonances, which is capable of dealing with molecular asymmetry and thus permits the determination of configuration in aliphatic hydrocarbons.

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