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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >The vibrational structure of (E,E ')-1,4-diphenyl-1,3-butadiene - Linear dichroism FT-IR spectroscopy and quantum chemical calculations
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The vibrational structure of (E,E ')-1,4-diphenyl-1,3-butadiene - Linear dichroism FT-IR spectroscopy and quantum chemical calculations

机译：（E，E'）-1,4-二苯基-1,3-丁二烯的振动结构-线性二色性FT-IR光谱和量子化学计算

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The title compound (DPB) was investigated by FIF-IR spectroscopy in liquid solutions and by FIF-IR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations. (c) 2006 Elsevier B.V. All rights reserved.
机译：通过在液体溶液中的FIF-IR光谱和通过在拉伸的聚乙烯中排列的样品的FIF-IR线性二色性（LD）测量研究了标题化合物（DPB）。 LD数据为40多个振动跃迁提供了分子跃迁矩方向和振动对称性的实验分配。通过基于B3LYP / cc-pVTZ密度泛函理论（DFT）的谐波分析结果，通常可以很好地再现观察到的IR波数，相对强度和偏振方向。结合实验和理论结果，提出了对DPB的IR有源基础进行几乎完全分配的提议，其中涉及许多过渡的重新分配。此外，通过B3LYP / cc-pVTZ计算可以很好地预测先前发布的DPB拉曼光谱。 （c）2006 Elsevier B.V.保留所有权利。

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