A simple multiplicative scheme is proposed for the evaluation of the second-order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle of this new scheme is illustrated at the semiempirical AM1 level for 3-methyl-4-nitroaniline crystal.
This work is the continuation of our previous experimental and theoretical studies aiming at designing efficient nonlinear optical (NLO) switches derived from the benzazolo-oxazolidine core. Here, we report the synthesis and the characterization of the linear and nonlinear optical properties of benzothiazolo[2,3-b]oxazolidine acidochromes by means of hyper-Rayleigh scattering as well as quantum chemical calculations. It is shown that these new derivatives incorporating a benzothiazole subunit exhibit very high static first hyperpolarizability values in their acido-generated form. On the basis of previously reported NLO responses of indolino- and benzimidazolo-oxazolidines, structure-properties relationships within the benzazolo-oxazolidine series are proposed.
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