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

有机计算机化学新发展及其应用的化学软件研究

基本信息

批准号：
04554020
负责人：
NISHIMOTO Kitishuke
金额：
$ 13.82万
依托单位：
OSAKA CITY UNIVERSITY
依托单位国家：
日本
项目类别：
Grant-in-Aid for Developmental Scientific Research (B)
财政年份：
1992
资助国家：
日本
起止时间：
1992 至 1993
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-04554020/
关键词：
Organic computer chemistry Electronic spectra of functional dyes Organic nonlinear optical materials Substituent effect Solvolysis Intramolecular motion of stilbene Computer-assisted chemical research MO計算プログラム時田プログラム岸本プログラム機能性色素

项目摘要

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.

本计画的目的是探讨有机电脑化学的实用软体，以支援有机化学的理论与实验。1992年和1993年的研究结果如下：（1）Nishimoto基于大π电子体系中化学软性的思想，提出了一个新的双电子排斥积分公式。该公式对于功能染料电子光谱的PPP计算是非常有用的。购买力平价计算包包括这个新的公式现在可用。Nishimoto Group的Kishimoto完成了一个非常有用的MO计算图形包，该图形包在个人计算机上有效地工作。(2)Tokita完成了一个所谓的Tokita-Kogo程序，该程序非常友好，对设计理论上的功能染料非常有用。(3)松冈完成了一套有机非线性光学材料的计算机辅助分子设计，并成功地应用于他们的研究。(4)Takeuchi、Taniguchi、Yamamoto和Fujio分别成功地将GAUSSIAN-92应用于二苯乙烯的分子内运动、芳基卤乙烯的溶剂分解、有机硅化合物的质谱和取代苄基阳离子的取代基效应的研究。