| 苯乙酮分子的红外光谱研究 |
| |
| 引用本文： | 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):1525-1528. |
| |
| 作者姓名： | 李晓明 张来斌 周留柱 孔祥和 |
| |
| 作者单位： | 曲阜师范大学物理工程学院，山东 曲阜 273165 |
| |
| 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。
|
| 关 键 词： | 红外光谱 密度泛函理论 苯乙酮 |
| 收稿时间： | 2014-05-07 |
The Study of Inf rared Spectra of Acetophenone Molecule |
| |
| LI Xiao-ming,ZHANG Lai-bin,ZHOU Liu-zhu,KONG Xiang-he.The Study of Inf rared Spectra of Acetophenone Molecule[J].Spectroscopy and Spectral Analysis,2015,35(6):1525-1528. |
| |
| Authors: | LI Xiao-ming ZHANG Lai-bin ZHOU Liu-zhu KONG Xiang-he |
| |
| Institution: | College of Physics and Engineering, Qufu Normal University, Qufu 273165, China |
| |
| 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. |
| |
| Keywords: | Infrared spectrum Density Functional theory Acetophenone |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《光谱学与光谱分析》浏览原始摘要信息 |
| 点击此处可从《光谱学与光谱分析》下载免费的PDF全文 |
