Li Xiao-ming, Zhang Lai-bin, Zhou Liu-zhu, Kong Xiang-he
Guang Pu Xue Yu Guang Pu Fen Xi. 2015 Jun;35(6):1525-8.
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.
采用密度泛函理论方法，在B3LYP/6-311++G(d, p)水平上对苯乙酮分子的几何结构进行了全优化，并在同一水平上计算了频率。得到了苯乙酮分子的红外光谱和完整的振动模式。同时，通过实验测量获得了红外光谱。通过比较与分析发现，理论计算结果与实验结果吻合良好。最后，对苯乙酮分子的振动模式进行了归属，实验结果中的强振动峰属于苯乙酮分子的红外特征峰。
