Alcolea Palafox M, Bhat Daisy, Goyal Yasha, Ahmad Shabbir, Hubert Joe I, Rastogi V K
Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain.
R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:464-72. doi: 10.1016/j.saa.2014.09.058. Epub 2014 Sep 28.
The experimental FT-IR and FT-Raman spectra of 2,5-dichlorobenzonitrile molecule were recorded at room temperature, and the results compared with quantum chemical theoretical values using MP2 and DFT methods. Molecular geometry, vibrational wavenumbers and thermodynamic parameters were calculated. With the help of specific scaling procedures for the computed wavenumbers, the experimentally observed FTIR and FT-Raman bands were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range and the error obtained was in general very low. Several general conclusions were deduced. The NBO analysis has been done and Molecular Electrostatic Potential (MEP) has been plotted.
在室温下记录了2,5-二氯苯甲腈分子的实验傅里叶变换红外光谱（FT-IR）和傅里叶变换拉曼光谱（FT-Raman），并将结果与使用MP2和密度泛函理论（DFT）方法得到的量子化学理论值进行了比较。计算了分子几何结构、振动波数和热力学参数。借助针对计算波数的特定标度程序，对实验观测到的傅里叶变换红外光谱和傅里叶变换拉曼光谱谱带进行了分析，并将其归属为分子的不同简正模式。大多数模式的波数在预期范围内，得到的误差总体上非常低。得出了几个一般性结论。进行了自然键轨道（NBO）分析并绘制了分子静电势（MEP）。
