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首页> 外文期刊>Journal of Chemical Education >Using molecular modeling in teaching group theory analysis of the infrared spectra of organometallic compounds
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Using molecular modeling in teaching group theory analysis of the infrared spectra of organometallic compounds

机译：在教学中运用分子模型对有机金属化合物的红外光谱进行群论分析

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A new method is introduced for teaching group theory analysis of the infrared spectra of organometallic compounds using molecular modeling. The main focus of this method is to enhance student understanding of the symmetry properties of vibrational modes and of the group theory analysis of infrared (IR) spectra by using visual aids provided by computer molecular modeling. It can be implemented in an upper-level inorganic chemistry course. Using molecular modeling techniques, students are able to calculate the IR spectra of organometallic compounds and watch the animated movies of vibrational modes in action. Visual images of vibrational modes help students to identify the characteristic peaks in an IR spectrum and enable them to see the symmetry properties of vibrational modes and understand the physical meaning of the irreducible representations of the vibrational modes. In addition, the visual images of vibrational modes help students to understand why some of the vibrational modes are IR active whereas others are not. Results of sample calculations using both semiempirical and density functional theory methods are discussed. Student evaluations on the teaching method are also presented.
机译：引入了一种新的方法，用于使用分子模拟技术教授有机金属化合物的红外光谱的群论分析。该方法的主要重点是通过使用计算机分子建模提供的视觉辅助工具，增强学生对振动模式和红外光谱的群论分析的对称性的理解。可以在较高级别的无机化学课程中实施。使用分子建模技术，学生能够计算有机金属化合物的红外光谱，并观看振动模式的动画电影。振动模态的视觉图像可帮助学生识别红外光谱中的特征峰，使他们能够看到振动模态的对称特性，并理解振动模态不可还原表示的物理含义。此外，振动模式的视觉图像可帮助学生理解为什么某些振动模式是红外激活的，而另一些则不是。讨论了使用半经验和密度泛函理论方法进行样本计算的结果。还介绍了学生对教学方法的评价。

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