Department of Physics, A.A. Government Arts College, Musiri 621 201, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Feb;102:59-65. doi: 10.1016/j.saa.2012.09.070. Epub 2012 Oct 13.
Quantum chemical density functional calculations were carried out for PFBN with the GAUSSIAN 09W using ab initio and Becke-3-Lee-Yang-Parr (B3LYP) functional. The observed FT-IR and FT-Raman vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The first-order hyperpolarizability (β) of the investigated molecule was computed using DFT calculations. The calculated HOMO and LUMO energies shows that charge transfer occur within molecule. The influences of nitrogen on the geometry of benzene and its normal modes of vibrations have also been discussed. The UV-Vis spectral analysis of PFBN has also been done which confirms the charge transfer of PFBN. The chemical shifts of H atoms and C atoms were calculated using NMR analysis.
采用 GAUSSIAN 09W 程序，对 PFBN 进行了量子化学密度泛函计算，使用了从头算和 Becke-3-Lee-Yang-Parr（B3LYP）泛函。分析并比较了实验观测到的 FT-IR 和 FT-Raman 振动频率与理论预测的振动频率。从 DFT 方法获得的几何形状和振动模式与实验数据吻合良好。使用 DFT 计算研究了分子的一阶超极化率（β）。所计算的 HOMO 和 LUMO 能量表明分子内发生了电荷转移。还讨论了氮对苯的几何形状及其振动模式的影响。还进行了 PFBN 的紫外可见光谱分析，证实了 PFBN 的电荷转移。通过 NMR 分析计算了 H 原子和 C 原子的化学位移。
