| 光谱学与光谱分析 |
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| The Study of Infrared Spectra of Acetophenone Molecule |
| LI Xiao-ming, ZHANG Lai-bin, ZHOU Liu-zhu, KONG Xiang-he* |
| College of Physics and Engineering, Qufu Normal University, Qufu 273165, China |
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Abstract By implying the density functional theory method, the geometry of acetophenone molecular is fully optimized at the B3LYP/6-311++G(d,p) level and the frequency is also calculated at the same level. The infrared spectrum and complete vibrational modes of acetophenone molecular are attained. Meanwhile, the infrared spectrum is obtained by experimental measurements. Through the comparison and analysis, it is found that the theoretical calculation results meet well with those of experiments. Finally, the vibrational modes of acetophenone molecule are assigned, and the strong vibration peaks in the experiment results belong to infrared characteristic peaks of acetophenone molecule.
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Received: 2014-05-07
Accepted: 2014-08-02
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Corresponding Authors:
KONG Xiang-he
E-mail: xhkong@126.com
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