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.
李晓明，张来斌，周留柱，孔祥和*. 2-吡啶甲醇红外光谱的密度泛函理论研究[J]. 光谱学与光谱分析, 2012, 32(09): 2358-2361.
LI Xiao-ming, ZHANG Lai-bin, ZHOU Liu-zhu, KONG Xiang-he*. The Study of Infrared Spectra of 2-Pyridinemethanol by Density Functional Theory . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(09): 2358-2361.
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