Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum
Integration of Computational Chemistry into the Undergraduate Organic Chemistry Laboratory Curriculum
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DOI：
10.1021/acs.jchemed.5b00815
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发表时间：
2016-05-01
影响因子：
3
通讯作者：
Hill, Nicholas J.
中科院分区：
文献类型：
--
作者：
Esselman, Brian J.;Hill, Nicholas J.
软件和硬件的进步促进了计算化学在化学研究的所有分支中的使用，以探索重要的化学概念并支持实验。因此，在现代本科课程中，学生必须善于使用计算软件进行简单的计算，解释计算数据，并应用计算数据来解释化学现象。我们利用计算化学在高招生（>1200名学生/年），本科有机化学实验室课程的方式类似于有机化学研究人员。我们已经采用WebMO作为基于Web的，易于使用的，免费的前端界面Gaussian 09，让我们的学生完成从头算和密度泛函理论（DFT）计算整个课程。而不是一个孤立的暴露于计算化学，我们的学生使用计算化学，以获得他们的实验工作在整个学期更深入的了解。通过将计算整合到课程中，重点从执行计算转移到提供对化学现象的洞察和理解实验结果。我们在这里提供的介绍实验室实验和我们的综合方法的概述。
Advances in software and hardware have promoted the use of computational chemistry in all branches of chemical research to probe important chemical concepts and to support experimentation. Consequently, it has become imperative that students in the modern undergraduate curriculum become adept at performing simple calculations using computational software, interpreting computational data, and applying computational data to explain chemical phenomena. We utilize computational chemistry in a high-enrollment (>1200 students/year), undergraduate organic chemistry laboratory course in a manner similar to that of organic chemistry researchers. We have employed WebMO as a web based, easy-to-use, and free front-end interface for Gaussian09 that allows our students to complete ab initio and density functional theory (DFT) calculations throughout the curriculum. Rather than an isolated exposure to computational chemistry, our students use computational chemistry to obtain a deeper understanding of their experimental work throughout the entire semester. By integrating calculations into the curriculum, the focus moves away from performing the calculations to providing insight into chemical phenomena and understanding experimental results. We provide here both an overview of the introductory laboratory experiment and our integrated approach.