P.G & Research Department of Physics, A.A. Government Arts College, Musiri 621 211, Tamil Nadu, India.
P.G & Research Department of Physics, A.A. Government Arts College, Musiri 621 211, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:641-9. doi: 10.1016/j.saa.2013.09.053. Epub 2013 Dec 4.
In this, a combined experimental and theoretical study on molecular structure and vibrational analysis of P-nitrobenzotrifluoride (PNBTF) is reported. The Fourier transform infrared and FT-Raman was recorded in the solid phase. The molecular geometry and vibrational frequencies of PNBTF in the ground state have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies with calculated results by density functional methods indicates that B3LYP/6-311++G(d,p) is superior to other methods for molecular vibrational problems. The bioactivity of the compound is analyzed by the HOMO-LUMO analysis. The reactivity sites are identified by mapping of electron density into electrostatic potential surface (MEP). Besides, (13)C and (1)H nuclear magnetic resonance (NMR) chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. Furthermore, the compound can be used as a good nonlinear optical material due to the higher value of first hyperpolarizability. Solventation effect of NMR spectra by CPCM model of P-nitrobenzotrifluoride has been analyzed.
本文对 P-硝基三氟甲苯（PNBTF）的分子结构和振动分析进行了实验和理论研究。在固相下记录了傅里叶变换红外和 FT-Raman 光谱。采用密度泛函理论（B3LYP）方法，在 6-311++G（dp）基组上计算了 PNBTF 在基态下的分子几何形状和振动频率。与密度泛函方法计算的基本振动频率的比较表明，B3LYP/6-311++G（dp）方法优于其他方法，适用于分子振动问题。通过 HOMO-LUMO 分析对化合物的生物活性进行了分析。通过静电势表面（MEP）映射确定了反应活性位点。此外，通过使用规范不变原子轨道（GIAO）方法计算了（13）C 和（1）H 核磁共振（NMR）化学位移。此外，由于较高的第一超极化率，该化合物可用作良好的非线性光学材料。通过 CPCM 模型分析了 P-硝基三氟甲苯的 NMR 光谱溶剂化效应。
