Mukherjee V, Singh N P, Yadav R A
Department of Physics, Udai Pratap Autonomous College, Bhojubeer, Varanasi 221002, Uttar Pradesh, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2009 Jul 15;73(2):249-56. doi: 10.1016/j.saa.2009.02.014. Epub 2009 Feb 20.
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.
已报道了2,4,5-和2,4,6-三氟苯胺分子的傅里叶变换红外光谱（FTIR）和拉曼光谱。采用密度泛函方法计算优化的几何参数、原子电荷和振动频率。此外，还采用了SQM力场方法计算势能分布矩阵。对观测到的和计算得到的红外光谱和拉曼光谱进行了模拟。利用观测到的和计算得到的振动频率、红外和拉曼强度、拉曼谱线的退偏比、矢量位移和势能分布对每个简正模式进行了归属。对标题分子的优化几何参数、原子电荷和振动频率进行了比较。还讨论了氟原子的存在对苯胺分子几何结构和简正模式的影响。
