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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures, Vibrational Frequencies, and Normal Modes of Substituted Azo Dyes: Infrared, Raman, and Density Functional Calculations
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Structures, Vibrational Frequencies, and Normal Modes of Substituted Azo Dyes: Infrared, Raman, and Density Functional Calculations

机译：偶氮染料的结构，振动频率和正常模式：红外，拉曼和密度泛函计算

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摘要

The vibrational structures of 4-nitro-azobenzene (NAB), 4-(dimethylamino)-azobenzene (DAB), and 4-nitro,4'-(dimethylamino)-azobenzene (NDAB) are of interest due to their importance in optoelectronic applications as well as the unique isomerization mechanism involving the inversion process (at the nitrogen site). In this paper, we present the Fourier transform infrared (FTIR) and Raman spectral studies of NAB, DAB, and NDAB and also report their equilibrium structures, harmonic frequencies, and normal mode assignments, employing the hybrid Hartree-Fock/density functional (HF/DF) method with the 6-31G basis set. The results of the optimized molecular structure obtained on the basis of B3LYP with 5-31G basis set suggest a greater conjugation and π-electron delocalization for the substituted azo dyes in comparison to the parent azo molecule, viz. trans-azobenzene (TAB). It is found that the B3LYP/6-31G method is very accurate in predicting harmonic vibrational frequencies and the normal modes for the substituted azo dyes and their isotopic analogues. On the basis of the B3LYP/6-31G force field, the infrared intensities for NAB, DAB, and NDAB, and their isotopomers, are calculated and then compared with those observed experimentally. Finally, the main differences in the vibrational spectra of the substituted azobenzene derivatives are discussed from an analysis of the normal modes.
机译：4-硝基-偶氮苯（NAB），4-（二甲基氨基）-偶氮苯（DAB）和4-硝基，4'-（二甲基氨基）-偶氮苯（NDAB）的振动结构因其在光电应用中的重要性而受到关注以及涉及转化过程（在氮位置）的独特异构化机理。在本文中，我们使用混合Hartree-Fock /密度函数（HF）进行了NAB，DAB和NDAB的傅立叶变换红外（FTIR）和拉曼光谱研究，并报告了它们的平衡结构，谐波频率和正常模式分配。 / DF）方法，并设置6-31G基础。基于具有5-31G基组的B3LYP获得的优化分子结构的结果表明，与母体偶氮分子相比，取代的偶氮染料具有更大的共轭和π电子离域作用。反式偶氮苯（TAB）。发现B3LYP / 6-31G方法在预测谐波振动频率以及取代的偶氮染料及其同位素类似物的正常模式方面非常准确。根据B3LYP / 6-31G力场，计算NAB，DAB和NDAB及其同功异构体的红外强度，然后与实验观察到的强度进行比较。最后，通过对正常模态的分析讨论了取代的偶氮苯衍生物振动光谱的主要差异。

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