计算机模拟在有机化学实验教学中的应用  

The application of computer simulation in organic chemistry experiment teaching

作　　者：秦玉珠[1] 汪宁[1] 孟令丽[1] 王爱卿[1] 李岳姝[1] 张文斌[1] 

机构地区：[1]黑龙江工业学院环境工程系,黑龙江鸡西158100

出　　处：《高师理科学刊》2014年第2期104-106,119,共4页Journal of Science of Teachers＇College and University

基　　金：黑龙江省教育厅高职高专院校科研项目(12535178)

摘　　要：把计算机模拟引入有机化学实验教学,研究了Gaussian03程序模拟1,1′-联萘-2,2′-二酚的外消旋作用的反应历程,寻找反应过程中的中间体和过渡态,预测反应产物并探究反应机理,从而激发学生对有机实验的兴趣,完成现实有机实验操作较难控制完成的一些实验.引导学生主动设计反应过程,探究反应机理,寻找实验无法得到的反应信息,加强学生对有机化学基础理论和基本概念的理解,从而达到理论与实践紧密结合的目的.Introducted computer simulation into organic chemistry experiment teaching.Gaussian03 has been applied to the study of pathway and transition states for the configurational inversion of 1,1′-binaphthalene-2,2′-diol.And then seeked reaction intermediates and transition states,predicted the reaction products and explored the reaction mechanism.Firstly,it can stimulate students＆#39; interest in organic experiment,complete some organic experiments which is difficult to control realitily.Secondly,it will train students to take the initiative to design reaction process, inquire reaction mechanism and find the reaction information could not get from the experiment , thereby strengthening understanding of the students to organic chemistry basic theory and basic the concept and reaching the purposes of theoretical closely integrated with the practice.

关 键 词：计算机模拟 实验教学 GAUSSIAN03 过渡态 

分 类 号：O621[理学—有机化学] G642.0[理学—化学]