Medium effects on the molecular electronic structure. III, Quantum-chemical analysis of solvent-induced 13C NMR chemical shift changes of some polyene compounds

A reaction-field theory (Hoshi et al., J. Chem. Phys., 87, 1107 (1987)) is applied to the analysis of solvent-induced 13C chemical shift changes of some polyene compounds. The solvent dependence of the 13C chemical shifts is calculated by means of the INDO-finite perturbation method combined with this theory. It is shown that the calculations well reproduce characteristic 13C shift changes observed in aprotic solvents. This indicates the validity of the theory. In addition, the origin of the solvent-induced 13C shifts is discussed on the basis of the electronic distribution obtained.

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