拉曼光谱
正常模式
分子
分子物理学
力场(虚构)
化学
分子振动
谱线
苯胺
势能
原子物理学
密度泛函理论
红外线的
傅里叶变换红外光谱
分析化学(期刊)
振动
计算化学
物理
光学
量子力学
有机化学
色谱法
作者
V. Mukherjee,Nafa Singh,R.A. Yadav
标识
DOI:10.1016/j.saa.2009.02.014
摘要
FTIR and Raman spectra of the 2,4,5- and 2,4,6-tri-fluoroaniline molecules have been reported. Density functional method has been employed to calculate the optimized geometrical parameters, atomic charges and vibrational frequencies. In addition, SQM force field method has also been employed to calculate potential energy distribution matrix. The observed and calculated IR and Raman spectra have been simulated. Each normal mode has been assigned using observed and calculated vibrational frequencies, IR and Raman intensities, depolarization ratios for the Raman lines, vector displacements and potential energy distributions. Optimized geometrical parameters, atomic charges and vibrational frequencies have been compared for the title molecules. The influences of presence of fluorine atoms to the geometries and normal modes of the aniline molecule have also been discussed.
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