三(4-硝基苯基)甲烷衍生物的结构和振动光谱的理论研究（英文）

Theoretical studies on the structure and vibrational spectra of some tri(4-nitrophenyl)methane derivatives

用密度泛函理论优化了三苯甲烷(1)和一系列三(4-硝基苯基)甲烷衍生物2,3和4的几何结构,并计算了其红外光谱和拉曼光谱;通过与实验光谱的对比,对实验光谱中的谱峰进行了指认,并从理论上纠正了部分对3和4红外光谱谱峰不合适的实验指认;同时预测了2,3和4的拉曼光谱.结果表明,几种化合物的振动光谱计算结果与相应的实验结果吻合良好;且化合物2,3和4的拉曼光谱具有相似性.

The geometries of triphenylmethane （1）, tri（4 nitrophenyl）methane （2）, tri（4-nitrophenyl）ehloromethane （3） and tri（4-nitrophenyl）methanol （4） were optimized by density functional theory method, and their vibrational spectra including infrared spectra and Raman spectra were calculated based on the optimized structures. Besides, the experimental vibrational peaks of the compounds were assigned in comparison with relevant available experimental spec tra, and some inappropriate assignments of the experimental peaks of the infrared spectra of compounds 3 and 4 were corrected theoretically. Meanwhile, the Raman spectra of compounds 2, 3 and 4 were predicted. It was found that the calculated vibrational spectra of the compounds well conform to corresponding experimental ones, and in particular, eompounds 2, 3 and 4 ex hibit similar Raman spectra.