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(06): 1525-1528.
LI Xiao-ming, ZHANG Lai-bin, ZHOU Liu-zhu, KONG Xiang-he* . The Study of Infrared Spectra of Acetophenone Molecule . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(06): 1525-1528.
[1] Mo Yujun, Jiang Donglin, Uyemura Makoto, et al. J. Am. Chem. Soc., 2005, 127: 10020. [2] WANG Peng, WANG Da-xi, GAO Jin-sen, et al(王 鹏，王大喜，高金森，等). Chemical Journal of Chinese Uniwersities(高等学校化学学报), 2006, 27(8): 1505. [3] Shreve O D. Anal. Chem., 1952, 24(11)：1692. [4] Giese B, McNauThton D. J. Phys. Chem. B., 2002, 106: 1461. [5] Vanselow R D, Duncan A B F. J. Am. Chem. Soc., 1953, 75(4): 829. [6] Mercer G D. J. Chem. Eng. Data, 1969, 14(2): 262. [7] Chen Hsiu-wei, Chen Ching-shiun, Ham Shwu-Jeng. J. Phys. Chem. 1995, 99(26): 10557. [8] Su Baolian, Valérie Norberg, Carine Hansenne. Langmuir, 2000, 16(3): 1132. [9] Sauer J, Ugliengo P, Garrone E, et al . Chem. Rev.，1994, 94: 2095. [10] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian, Inc., Pittsburgh PA, 2003. [11] Foresman J B, Frisch E. Exploring Hemitry with Electronics Structure Methods . Pitt Sburgh: Gaussian Inc, 1993. 64. [12] NING Yong-cheng(宁永成). Structural Identification of Organic Compounds and Organic Spectroscopy(有机化合物结构鉴定与有机波谱学). Beijing: Science Press(北京：科学出版社), 2000. 263. [13] ZHAO Yao-xing, SUN Xiang-yu(赵瑶兴，孙祥玉). Spectral Resolution and Organic Structure Identification(光谱解析与有机结构鉴定). Hefei: University of Science and Technology of China Press(合肥：中国科技大学出版社), 1992. 148. [14] ZHAO Yao-xing, SUN Xiang-yu(赵瑶兴，孙祥玉). Organic Molecular Structure Spectrum Identification(有机分子结构光谱鉴定). Beijing: Science Press(北京：科学出版社), 2003. 25. [15] HU Hong-wen(胡宏纹). Organic Chemistry(有机化学). Beijing：Higher Education Press(北京：高等教育出版社)，2005. 287. [16] XING Qi-yi(邢其毅). Basic Organic Chemistry(基础有机化学). Beijing：Higher Education Press(北京：高等教育出版社)，2005. 436. [17] SU Ke-man, PAN Tie-ying, ZHANG Yu-lan(苏克曼，潘铁英，张玉兰). Spectrum Analytical Method(波谱解析法). Shanghai: East China University of Science and Technology Press(上海：华东理工大学出版社)，2002, 93.
