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Vibrational Spectroscopy of Hexynes: A Combined Experimental and Computational Laboratory Experiment
Journal of Chemical Education ( IF 2.5 ) Pub Date : 2018-05-31 00:00:00 , DOI: 10.1021/acs.jchemed.8b00135 William Adams 1 , Matthew D. Sonntag 1
Journal of Chemical Education ( IF 2.5 ) Pub Date : 2018-05-31 00:00:00 , DOI: 10.1021/acs.jchemed.8b00135 William Adams 1 , Matthew D. Sonntag 1
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Recent advances in spectroscopy and computational chemistry facilitate the introduction of current spectroscopic and computational methods at the undergraduate level. Students obtain and analyze experimental and calculated vibrational spectra (infrared and Raman) of a set of alkyne molecules to determine the role of symmetry with respect to gross selection rules. The alkyne functional group should be well-known from organic chemistry with well-resolved vibrational resonances at frequencies familiar to students. Students are able to apply concepts of symmetry, polarizability, and molecular dipoles to the analysis of experimental and computational data. A laboratory activity combining experimental infrared (IR) and Raman spectra, computational DFT methods, and analysis provides students with the ability to analyze how molecular structure and symmetry influence vibrational spectra.
中文翻译：
己炔的振动光谱法：实验与计算实验室相结合的实验
光谱学和计算化学的最新进展促进了本科生级光谱学和计算方法的引入。学生获得并分析一组炔烃分子的实验和计算振动光谱（红外和拉曼光谱），以确定对称性在总选择规则方面的作用。炔烃官能团应该是有机化学中众所周知的，并且在学生熟悉的频率下具有良好解析的振动共振。学生能够将对称性，极化性和分子偶极子的概念应用于实验和计算数据的分析。结合了实验性红外（IR）和拉曼光谱，计算DFT方法，
更新日期：2018-05-31
中文翻译：
己炔的振动光谱法：实验与计算实验室相结合的实验
光谱学和计算化学的最新进展促进了本科生级光谱学和计算方法的引入。学生获得并分析一组炔烃分子的实验和计算振动光谱（红外和拉曼光谱），以确定对称性在总选择规则方面的作用。炔烃官能团应该是有机化学中众所周知的，并且在学生熟悉的频率下具有良好解析的振动共振。学生能够将对称性，极化性和分子偶极子的概念应用于实验和计算数据的分析。结合了实验性红外（IR）和拉曼光谱，计算DFT方法，
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