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利用密度泛函理论(DFT)在B3LYP/6-311G++(d,p)水平上对溴化苄分子进行了结构优化和频率计算,得到了该分子的稳定构型和全部振动模式.计算得到的几何参数通过与苯分子的实验值相比,发现理论值与其相吻合;理论计算和实验测得的红外光谱数据的比较分析表明,理论计算与实验测量结果符合得较好,并对其振动模式进行了归属.最后,在B3LYP/6-311G++(d,p)水平上计算得到了溴化苄阳离子的红外光谱,并与溴化苄进行了比较,计算表明电离对振动偶极距产生了较大影响.
The structure and frequency of benzyl bromide were calculated by density functional theory (DFT) at B3LYP / 6-311G ++ (d, p) level, and the stable configuration and vibrational modes of the molecule were obtained. Compared with the experimental results of benzene molecules, the geometrical parameters are in good agreement with the theoretical ones. Comparing the theoretical calculation and experimentally measured infrared spectrum data, it is found that the theoretical calculation is in good agreement with the experimental measurement results and the vibrational modes Were calculated.Finally, the infrared spectra of benzyl bromide were calculated at the B3LYP / 6-311G ++ (d, p) level and compared with benzyl bromide, the results showed that the ionization produced more vibrational dipole moment than the benzyl bromide Great influence.