Abstract
Molecular design of SHG materials having a large β value with intramolecular charge-transfer (CT) chromophores was carried out by means of the PPP MO method. Analysis to evaluate the effective molecular packing in crystals was followed by X-ray structural analysis. The SHG efficiency of 2-phenylbenzazoles, cyanochalcones, 4-cyanovinyl hindered phenols and N-acyl-4,4′-dinitrodiphenylamines were evaluated by the powder method. The substituent effects of their SHG efficiency were correlated with their steric effects and intermolecular interactions. Crystal engineering by chemical modifications of hindered phenol derivatives was also conducted.
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