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

本项目的目的是为有机计算机化学研究开发实用的化学软件，为有机化学的理论和实验提供支持。1992年和1993年的研究结果总结如下：(1)Nishimoto基于较大的pi电子体系的化学软化的思想，提出了一个新的双电子排斥积分公式。该公式对功能染料电子光谱的PPP计算是非常有用的。包括这一新公式的购买力平价计算程序包现已推出。Nishimoto组的Kishimoto完成了一个非常有用的MO计算图形程序包，该程序在个人计算机上有效地工作。(2)Tokita完成了所谓的Tokita-Kogo程序，该程序非常友好，对从理论上设计功能染料非常有用。(3)Matsuoka完成了有机非线性光学材料的计算机辅助分子设计，并成功地应用于其研究。(4)Takeuchi、Taniguchi、Yamamoto和Fujio分别成功地应用GASSUS-92研究了二苯乙烯的分子内运动、芳基卤化乙烯的溶剂分解、有机硅基化合物的质谱学以及取代的苄基阳离子的取代基效应。

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.