Abstract

The magnetic circular dichroism of imidazole and its derivatives are calculated using the π-electron approximation, where the resonance integral is computed by using the formula ▪ plus higher order terms. The magnetic circular dichroism (MCD) spectra for the molecules are also presented. As a complementary procedure to the π-electron calculation, Michl's perimeter model [1] for predicting the signs of the MCD is employed.

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