采用计算化学方法解析苯和甲苯红外谱图

Computational chemistry study on analysis of IR spectra of benzene and toluene

本研究应用量子计算化学软件Gaussian 03W HF方法中的3-21G基组优化苯和甲苯分子结构,预测苯和甲苯分子的红外光谱。找到苯环振动吸收峰分别是苯红外图中的1658 cm^(-1)与甲苯红外图中的1667 cm^(-1)。与苯和甲苯文献检索红外谱图相对应(特征吸收峰分别是1478和1485 cm^(-1)),符合较好。还找到苯环C-H拉伸振动吸收峰3080cm^(-1)(苯)和3040 cm^(-1)(甲苯)。能够实用于红外法检测环境中苯和甲苯。

In this study, Gaussian 03W was applied to simulate benzene and toluene molecules. A 3-21G （base group） method based on HF was used. Structures of benzene and toluene molecules were optimized. IR spectra of benzene and toluene molecules were obtained by calculations. Benzene IR vibrational absorption at 1658 cm-1 and toluene IR vibrational absorption at 1667cm-1 were evaluated. These values were compared to literature data which were 1478-1485cm-1. They were accordant with each other. The stretch absorption of benzene at 3080 cm-1 and stretch absorption of toluene at 3040cm-1 were found. Therefore these can be used for real examination of benzene and toluene in environment.