光谱学与光谱分析, 2015, 35 (6): 1525, 网络出版: 2020-11-19
苯乙酮分子的红外光谱研究
The Study of Infrared Spectra of Acetophenone Molecule
摘要
利用密度泛函理论在B3LYP/6-311++G(d, p)水平上对苯乙酮分子的几何构型进行了全优化和频率计算, 得到了苯乙酮分子的红外光谱和全部振动模式, 同时, 通过实验测定了苯乙酮分子的红外光谱。 通过分析对比发现, 理论计算结果与实验测量结果符合的很好。 最后, 对苯乙酮分子的振动模式进行了归属, 并把实验中测得的振动较强的峰归属为苯乙酮分子红外吸收的特征峰。
Abstract
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.
李晓明, 张来斌, 周留柱, 孔祥和. 苯乙酮分子的红外光谱研究[J]. 光谱学与光谱分析, 2015, 35(6): 1525. 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.