Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise
Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise
复制标题
DOI：
10.1021/acs.jchemed.2c00935
复制
发表时间：
2022-11
影响因子：
3
通讯作者：
Jonathan P. Antle;Masashi W. Kimura;Stefano Racioppi;Corey Damon;Meredith Lang;Caitlyn M. Gatley-Montross;L. Sánchez B.;Daniel P. Miller;E. Zurek;Adam M. Brown;Kellie Gast;S. Simpson
中科院分区：
文献类型：
--
作者：
Jonathan P. Antle;Masashi W. Kimura;Stefano Racioppi;Corey Damon;Meredith Lang;Caitlyn M. Gatley-Montross;L. Sánchez B.;Daniel P. Miller;E. Zurek;Adam M. Brown;Kellie Gast;S. Simpson
一个研究常见有机化学机理的计算实验已经在两个机构的初级/高级物理化学实验室课程中开发和实施。学生们使用混合密度泛函理论(DFT)研究了通过SN1、SN2、E1和E2机制进行的各种反应。我们的前/后评估表明，两个机构的学生都能够更好地可视化和解释上述反应的过渡态、逐步反应机理和反应坐标图的3D表示。
A computational experiment investigating common organic chemistry mechanisms has been developed and implemented in a junior/senior-level physical chemistry laboratory course at two institutions. Students investigated various reactions that proceed via SN1, SN2, E1, and E2 mechanisms using hybrid Density Functional Theory (DFT). Our pre/post-assessments indicate that students at both institutions were able to better visualize and interpret the 3D representation of transition states, stepwise reaction mechanisms, and reaction coordinate diagrams of the aforementioned reactions.