Spectroscopic Studies and Vibrational Assignments, Homo- Lumo, UV-VIS, NBO Analysis of Benzonitrile

K. Rajalakshmi, S. Sharmila
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引用次数: 2

Abstract

The Fourier transform infrared and FT-Raman spectra of Benzonitrile have been recorded in region of 4000-400 and 4000-100 cm -1 respectively. A complete assignments and analysis of fundamental vibrational modes of the molecule have been carried out. The observed fundamental modes have been compared with harmonic vibrational frequencies computed using ab initio and density functional theory calculations by employing B3LYP functional at 6-311G(d, p) level and HF/6-311G(d, p).UV-Vis spectrum of the compound has been recorded, the natural bond orbital (NBO) electronic properties, such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been calculated with B3LYP/6-311G(d, p) level. These calculated energies show that charge transfer occurs within molecule. NBO analysis, thermodynamics properties and Mulliken charges of the title molecule are also calculated and interpreted
苯甲腈的光谱研究和振动赋值,同色光,紫外-可见,NBO分析
测定了苯腈在4000 ~ 400和4000 ~ 100 cm-1范围内的傅里叶红外光谱和ft -拉曼光谱。对分子的基本振动模式进行了完整的赋值和分析。用B3LYP/6-311G(d, p)能级和HF/6-311G(d, p)能级计算了化合物的紫外可见光谱,用B3LYP/6-311G(d, p)能级计算了天然键轨道(NBO)的电子性质,如最高已占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)能量。这些计算出的能量表明分子内发生了电荷转移。计算并解释了标题分子的NBO分析、热力学性质和Mulliken电荷
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