engleski

On intramolecular average 13C chemical shift in nonanes

Partial ordering is a tool that allows finding regularities in variations in physico-chemical properties among isomers as well as in structure-activity relationship among structurally related compounds. By comparison of variations in molecular properties with variation of their mathematical descriptors, one may arrive at novel insights and novel interpretations of experimental data. By using partial ordering, we have re-examined the relative magnitudes of 13C chemical shift sum (or average intra-molecular chemical shifts) in nonane isomers. As a result, one obtains some understanding of structural factors of importance for the observed isomeric variations of the average 13C chemical shift among nonanes. In contrast, more elaborate models, which give better numerical precision, do not offer comparable insights into structure-property relationship.

13C chemical shift ; chemical shift sums ; average molecular chemical shift ; partial ordering ; nonanes

Special Issue: In Honor of Frank Harris