Development And Trial of Computer Chemistry Education System in The Junior Course of University

大学初级课程计算机化学教学系统的开发与试用

• 批准号: 07558008
• 负责人: OGAWA Keiichiro
• 金额: $ 2.18万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 1995
• 资助国家: 日本
• 起止时间: 1995 至 1996
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-07558008/
• 关键词: Computer,; Molecular modeling,; Junior course in university,; Chemical education,; Visualization; 大学前記課程; コンピュータ化学

Computer is now an indispensable tool in chemical research. Use of computer enables us the visualization and prediction of three dimensional structure of molecules, the calculation and display of molecular orbitals, and so on. To show young students such a modern aspect of chemistry, a course of "computational chemistry" has been opened in the College of Arts and Sciences, The University of Tokyo. For this course, molecular modeling system has been introduced. The system is as follows : ten personal computers with the use of Windows 3.1 and unix server machines connected through the campus network. As molecular modeling software "CAChe" is used. The course is opened for one semester ever year. Following subjects were studied in the course : molecular structure and energy of simple organic molecules, molecular conformation and conformational interconversion of saturated cyclic molecules, structure of metal complexes, structure of macromolecules, molecular orbitals of two or three atomic molecules, pi-molecular orbitals and Diels-Alder reaction, molecular orbitals and electronic spectra. In the last three lectures, each students studied his own subjects as "free research". Many students reported that chemistry becomes interesting for them. I believe that the primary object of this project has been achieved.

计算机现在已成为化学研究中不可或缺的工具。计算机的使用使我们能够实现分子三维结构的可视化和预测、分子轨道的计算和显示等。为了向年轻学生展示化学的现代一面，东京大学文理学院开设了“计算化学”课程。本课程介绍了分子建模系统。系统结构如下：十台使用Windows 3.1的个人计算机和unix服务器机通过校园网连接。使用分子建模软件“CAChe”。该课程每年开设一个学期。课程学习以下科目：简单有机分子的分子结构和能量、饱和环状分子的分子构象和构象互变、金属配合物的结构、大分子的结构、两个或三个原子分子的分子轨道、π分子轨道和第尔斯-阿尔德反应、分子轨道和电子光谱。在最后三堂课中，每个学生都以“自由研究”的方式学习自己的科目。许多学生表示化学对他们来说变得有趣。我相信这个项目的主要目标已经达到。

项目成果

原田潤: "The Central Band Leugth in 1,2-Diphenylethaues" J.Am.Chem.Soc. 117. 4476-4478 (1995)

Jun Harada：“1,2-二苯醚中的中心带 Leugth”J.Am.Chem.Soc. 117. 4476-4478 (1995)

K.Ogawa, J.Harada, and S.Tomoda: "Unusually Short Ethylene Bond and Large Amplitude Torsional Motion of (E)-Stilbenes in Crystals. X-ray Crystallographic Study of 'Stiff Stilbenes" Acta Crystallogr.B51. 240-248 (1995)

K.Okawa、J.Harada 和 S.Tomoda：“晶体中 (E)-二苯乙烯的异常短乙烯键和大振幅扭转运动。“刚性二苯乙烯的 X 射线晶体学研究”Acta Crystallogr.B51。

J.Harada, K.Ogawa, and S.Tomoda: "The Central Bond Length in 1,2-Dephenylethanes" J.Am. Chem. Soc.117. 4476-4478 (1995)

J.Harada、K.Okawa 和 S.Tomoda：“1,2-脱苯乙烷的中心键长”

横山弥生: "Study on the Conformation of an Isopropyl-Substituted Furylfulgide." Bull.Chem.Soc.Jpn.69. 1605-1612 (1996)

Yayoi Yokoyama：“异丙基取代的呋喃酸甘油酯的构象研究”Bull.Chem.Soc.Jpn.69 (1996)。

S. Aoyagi: "1,12-Digermacyclodocosanes" J. Chem. Soc., Perkin trans. 2. 355-358 (1995)

S. Aoyagi：“1,12-二甲环二十烷” J. Chem。