Abstract
The results of B3LYP/6-31G* calculations on azines and their diene analogues indicate that the azine linkage supports conjugation between the CN double bonds, although in competition with the conjugation between the CN double bonds and lone pairs of nitrogen atoms. This additional conjugation mode significantly alters the appearance of the conjugation effects. The opportunities arising from this ability of azine molecules to switch between two types of conjugation are explored in the context of their potential applications as optical and mechano-optical molecular devices.
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