Spectroscopy and Spectral Analysis, Volume. 35, Issue 6, 1525(2015)
The Study of Infrared Spectra of Acetophenone Molecule
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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Li Xiaoming, Zhang Laibin, Zhou Liuzhu, Kong Xianghe. The Study of Infrared Spectra of Acetophenone Molecule[J]. Spectroscopy and Spectral Analysis, 2015, 35(6): 1525
Received: May. 7, 2014
Accepted: --
Published Online: Nov. 19, 2020
The Author Email: Xianghe Kong (xhkong@126.com)