| 光谱学与光谱分析 |
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| The Study of Infrared Spectra of 2-Pyridinemethanol by Density Functional Theory |
| 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 Using density functional theory (DFT), geometry optimizations and frequencies calculation of 2-pyridinemethanol were performed at B3LYP/6-311G(d，p) level, the stable structure and complete vibrational modes of 2-pyridinemethanol were attained. The calculated geometric parameters are in good agreement with the reported experimental measurement of pyridine and the reported data of pertinent literature. When comparing the calculated IR data with those reported by experiments, it was found that the calculated results are in good agreement with the experimental results. Finally, the vibrational modes of 2-pyridinemethanol molecule were assigned.
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Received: 2012-02-23
Accepted: 2012-05-26
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Corresponding Authors:
KONG Xiang-he
E-mail: xhkong@126.com
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