摘要
量子化学计算通过对具体化学反应机理进行理论研究,可以形象地反映分子的稳定性、能量信息、电荷分布等基本化学问题。本文从两个化学反应实例探究了量子化学计算软件在有机化学教学的应用。采用Gaussian软件计算的结构与能量信息转化为可视化图像,将抽象,复杂的知识概念直观、形象、立体的形式展现出来,丰富了教学内容,提高了教学质量,借此激发学生的学习兴趣,培养学生的创造力。
Quantum Chemistry calculation can vividly reflect the basic chemical problems of molecular stability,energy information and charge distribution through theoretical research on specific chemical reaction mechanism. Theapplication of Quantum Chemistry computational software in Organic Chemistry teaching was explored from two examples ofchemical reactions. The structure and energy information calculated by Gaussian software was converted into a visualimage, which displayed abstract and complex knowledge concepts in an intuitive, vivid and three-dimensional form. Theapplication of Quantum Chemistry computational software in college Organic Chemistry teaching was helpful for students tounderstand molecular structure and chemical reaction mechanism, enrich teaching content, stimulate students' interest inlearning, and cultivate students' creativity.
作者
单春晖
路丽
SHAN Chun-hui;LU Li(College of Chemistry,Chongqing Normal University,Chongqing 401331;Affiliated Experimental Primary School of Chongqing Normal University,Chongqing 401331,China)
出处
《广州化工》
CAS
2024年第13期144-146,共3页
GuangZhou Chemical Industry
基金
重庆市教委项目“钌催化C-H键官能团化反应机理的理论研究”(No:KJQN202000541)。
