苯胺分子结构和红外光谱的密度泛函研究

苯胺分子结构和红外光谱的密度泛函研究 DFT Research on the Molecular Structure and Infrared Spectrum of Aniline 黎新 LI Xin 1 first-author 重庆文理学院化学与环境科学系 重庆文理学院化学与环境科学系 Department of Chemistry and Environment Science,Chongqing University of Arts and Sciences Department of Chemistry and Environment Science,Chongqing University of Arts and Sciences 用Onsager模型和密度泛函BLYP方法在6-31G*基组水平上对苯胺分子的几何构型进行了全优化,计算了最优构型的红外光谱.将计算所得的苯胺红外光谱与其Sadtler标准谱进行了比较,用自然键轨道（NBO）方法讨论了氨基的结构,并对红外光谱进行了归属,确定了氨基在苯环上的结构.结果表明,该Onsager模型适于研究液态苯胺分子的结构和红外光谱. By Onsager model and BLYP method of density functional theory（DFT）,the geometric structure of aniline molecular was optimized at 6-31G* basis set level,and the infrared spectrum of the optimized structure was calculated.Based on the comparison of the infrared spectrum of aniline resulted from the calculation with Sadtler standard spectrum,the amino structure was discussed with the method of natural bond orbitals and the infrared spectrum was assigned.The amino structure at benzene was finally confirmed.Therefore,the conclusion can be drawn that the Onsager model is fit for the research on the liquid aniline’s molecular structure and infrared spectrum. 苯胺 红外光谱 密度泛函 自然键轨道 aniline infrared spectrum density functional theory（DFT） natural bond orbitals O641.12 重庆文理学院科研基金（Z2008HH16）资助项目 2008-06-01 2021-04-01 6 54