FT-IR and FT-Raman Spectra, HOMO-LUMO and NBO Analysis of 2-Bromo-4-Nitrotoluene: an Ab Initio and DFT Approach

M. K. Murali; V. Balachandran; M. Murugan; M. Karnan

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FT-IR and FT-Raman Spectra, HOMO-LUMO and NBO Analysis of 2-Bromo-4-Nitrotoluene: an Ab Initio and DFT Approach

机译：2-溴-4-硝基甲苯的FT-IR和FT-拉曼光谱，HOMO-LUMO和NBO分析：从头算和DFT方法

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The FT-IR and FT-Raman spectra of 2-bromo-4-nitrotoluene (BNT) have been recorded in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The optimized molecular geometry, vibrational frequencies, Infrared intensities, Raman intensities and thermodynamic parameters in ground state were calculated using ab initio Hartree-Fock (HF) and density functional B3LYP methods (DFT) with 6-311++G(d,p) basis set. The observed FT-IR and FT-Raman vibrational frequencies are analysed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) methods are reliable compared with the experimental data. The Mulliken charges, the natural bonding orbital (NBO) analysis and thermodynamic functions of the investigated molecule were computed using HF and DFT calculations. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The influences of bromine and nitrogen atoms and methyl group on the geometry of benzene and its normal modes of vibrations have also been discussed.

机译：2-溴-4-硝基甲苯（BNT）的FT-IR和FT-拉曼光谱分别记录在4000-400 cm-1和3500-100 cm-1区域。使用从头开始的Hartree-Fock（HF）和密度泛函B3LYP方法（DFT）和6-311 ++ G（d，p）计算基态的最佳分子几何结构，振动频率，红外强度，拉曼强度和基态热力学参数基础集。分析观察到的FT-IR和FT-Raman振动频率，并将其与理论上预测的振动频率进行比较。与实验数据相比，通过HF / 6-311 ++ G（d，p）和B3LYP / 6-311 ++ G（d，p）方法获得的振动的几何形状和法线模式是可靠的。使用HF和DFT计算来计算所研究分子的Mulliken电荷，自然键合轨道（NBO）分析和热力学函数。计算出的HOMO和LUMO能量表明分子内发生了电荷转移。还讨论了溴，氮原子和甲基对苯的几何形状及其正常振动模式的影响。

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《Journal of Basic and Applied Physics》 |2012年第3期|共10页
作者
M. K. Murali; V. Balachandran; M. Murugan; M. Karnan;
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中图分类应用物理学;
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Vibrational SpectraHFDFTHOMO-LUMONBO2-Bromo-4-Nitrotoluene;

机译：振动光谱HFDFTHOMO-LUMONBO2-溴-4-硝基甲苯;

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FT-IR and FT-Raman Spectra, HOMO-LUMO and NBO Analysis of 2-Bromo-4-Nitrotoluene: an Ab Initio and DFT Approach

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