Nonlinear optical materials, which are expected in various applications such as optical information processing, telecommunication, integrated optics, etc., have aroused our interest. Among many organic nonlinear optical materials which are considered to have a number of merits compared with inorganic ones, 2-methyl-4-nitroaniline (MNA) is one of the most famous compounds. This compound, however, has an insufficient transparency in blue light region, making MNA inadequate for a frequency doubler for blue light generator.
Our study for finding compounds with higher transparencies for blue light resulted in 1- (4-nitrophenyl) azole derivatives and 5-nitrobenzazole derivatives. When compared from the viewpoint of the second order molecular hyperpolarizability (β) calculated by PPP-CI method, the 1- (4-nitrophenyl) azole derivatives were judged better than 5-nitrobenzazole derivatives.
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