Li Xiao-Ming, Zhang Lai-Bin, Zhou Liu-Zhu, Kong Xiang-He
College of Physics and Engineering, Qufu Normal University, Qufu 273165, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2012 Sep;32(9):2358-61.
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.
采用密度泛函理论（DFT），在B3LYP/6-311G(d, p)水平上对2-吡啶甲醇进行了几何结构优化和频率计算，得到了2-吡啶甲醇的稳定结构和完整振动模式。计算得到的几何参数与报道的吡啶实验测量值以及相关文献报道的数据吻合良好。将计算得到的红外数据与实验报道的数据进行比较时，发现计算结果与实验结果吻合良好。最后，对2-吡啶甲醇分子的振动模式进行了归属。
