Investigation of Chemical Softwares for the New Development of Organic Computer Chemistry and Its Applications

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The purposes of this project are to investigate the useful chemical softwares for the organic computer chemistry which supports the theoretical and experimental organic chemistry. The research results performed in 1992 and 1993 are summarized as follows ; (1) Nishimoto proposed a new formula for two-electron repulsion integral based on the idea of chemical softness in the larger pi-electron systems. This formula is very useful for the PPP calculation of electronic spectra of functional dyes. PPP calculation package including this new formula is now available. Kishimoto of Nishimoto group completed a very useful graphic package for MO calculations which works effectively on personal computers. (2) Tokita completed a so called Tokita-Kogo program which is very friendly and useful to design theoretically functional dyes. (3) Matsuoka completed a package of computer-assisted molecular design of organic nonlinear optitical materials and applied succesfully to their researches. (4) Takeuchi, Taniguchi, Yamamoto, Fujio have succesfully applied GAUSSIAN-92 to their researches for intramolecular motion of stilbene, solvolysis of aryl vinyl halides, mass spectra of organic silyl compounds, and substituents effects of substituted benzyl cations, respectively.