Conformational and configurational analysis of hydrocarbon chains based on time-averaged carbon-13 chemical shifts

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Abstract
The conformations of saturated hydrocarbon chains are analysed by a least-squares fit of calculated to observed time-averaged carbon-13 chemical shifts. The calculated resonances are the sums of products of conformer resonances and conformer probabilities. The conformer shieldings are derived with predictive parameters developed earlier for conformationally well defined systems. The conformer probabilities are taken to be products of rotamer probabilities. The rotamer probabilities are variables in the analysis.

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