Abstract
It is shown that, at least for the particular case of selected proton chemical shifts in benzenoid conjugated hydrocarbons, minor variations in chemical shifts for atoms in similar environments have definite structural origin. The analysis is based on the construction of a partial order (in the algebraic sense) for structures induced by an ordered list of a particular atomic property. Specifically, selected CH environments for catacondensed benzenoid hydrocarbons are discussed. The minor variations, i.e., the gradual decrease of chemical shifts, show a parallelism with the similar decrease in the degree of local aromaticity for the rings at which the corresponding protons are attached. The differences in chemical shifts to which significance is now attached fall in the range of 0.1 to less than 0.01 ppm.
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