计算学校芳香分子的稳定能-量子化学,一个有价值的教学和教育工具

R. Puchta, Thomas Capponi, D. Ćoćić, B. M. Alzoubi, Ilka Shook
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引用次数: 0

摘要

虽然芳香性是化学中最基本的概念之一,并且在许多初级有机化学课程中都有教授,但很难激发学生和学生独立学习和探索这一主题。通过应用计算化学,特别是量子化学,我们引入了一种激活学生的可能性,允许他们测试所教的概念,并做自己的“实验”,成本低,安全。在本报告中,我们主要关注芳香性的结构和能量方面,因为它们与典型化学课程的其他主题最兼容。为了评价芳烃的稳定能,我们提出了20多年前由Paul von ragu Schleyer和Frank p hlhofer推广的易于计算和理解的异构化稳定能(ISE)。作为实际例子,我们用苯和吡啶为基础的系统展示了我们的概念,并为学生和小学生提出了小项目的主题。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Calculating stabilization energies for aromatic molecules in schools – quantum chemistry, a valuable tool for teaching and education
While aromaticity is one of the most fundamental concepts in chemistry and is taught in many elementary organic chemistry courses, it is hardly possible to activate pupils and students to learn and explore this topic independently. By applying computational chemistry and especially quantum chemistry, we introduce a possibility to activate students, allowing them to test taught concepts and do their own “experiments” cheaply and securely. We have focused in the current report on the structural and energetic aspects of aromaticity, as they are most compatible with other topics of typical chemistry lessons. To evaluate the aromatic stabilization energy, we suggest the simple-to-calculate and easy-to-understand isomerization stabilization energy (ISE) popularized by Paul von Ragué Schleyer and Frank Pühlhofer some 20 years ago. As practical examples, we demonstrate our concept with benzene- and pyridine-based systems and suggest topics for small projects for students and pupils.
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