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拉曼光谱研究二元溶液中液态二硫化碳 ν1-2ν2 费米共振:弱氢键形成对费米共振的影响。

Raman spectroscopy study on the ν1-2ν2 Fermi resonance of liquid carbon disulfide in binary solutions: effect of the weak hydrogen bond formation on the Fermi resonance.

机构信息

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR China.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:193-9. doi: 10.1016/j.saa.2012.05.024. Epub 2012 May 22.

DOI:10.1016/j.saa.2012.05.024
PMID:22683554
Abstract

We have measured the Raman spectra of liquid CS(2) at different volume concentrations in CHCl(3) and CH(2)Cl(2) solutions. With decreasing the volume concentration of CS(2), a noticeable growth in the 2ν(2) band frequency was observed, while the ν(1) band location remained practically unchanged. This asymmetric wavenumber shift phenomenon of the Fermi doublet ν(1) and 2ν(2) of CS(2) has been ascribed to weak, non-conventional hydrogen bonds formed between the CS(2) and the solvent molecules. These weak hydrogen bonds were also responsible for significant decreases in the C-H bond symmetric stretching vibration band frequencies of CHCl(3) and CH(2)Cl(2). The values of the ν(1)-2ν(2) FR parameters of CS(2) in CH(2)Cl(2) and CHCl(3) at different volume concentrations were calculated according to the FR theory. The magnitude of the FR coupling coefficient W of CS(2) increases upon dilution with CH(2)Cl(2) and CHCl(3), indicating that the vibrational anharmonicity is relatively sensitive to variations in the weak hydrogen bonding. Compared with the changing tendencies of Fermi coupling coefficient W of CS(2) in CH(2)Cl(2) and CHCl(3) at different volume concentrations, we discussed the effect of the weak hydrogen bond formation on the FR and the asymmetric wavenumber shift phenomenon of the Fermi doublet ν(1) and 2ν(2) of CS(2).

摘要

我们已经测量了不同体积浓度下 CS(2)在 CHCl(3)和 CH(2)Cl(2)溶液中的拉曼光谱。随着 CS(2)体积浓度的降低,观察到 2ν(2)带频率明显增加,而 ν(1)带位置基本不变。CS(2)的费米简并ν(1)和 2ν(2)的不对称波数位移现象归因于 CS(2)和溶剂分子之间形成的弱、非常规氢键。这些弱氢键也导致 CHCl(3)和 CH(2)Cl(2)的 C-H 键对称伸缩振动带频率显著降低。根据 FR 理论,计算了 CS(2)在不同体积浓度下的 CH(2)Cl(2)和 CHCl(3)中的 ν(1)-2ν(2)FR 参数值。随着与 CH(2)Cl(2)和 CHCl(3)的稀释,CS(2)的 FR 耦合系数 W 的大小增加,表明振动非谐性对弱氢键的变化相对敏感。与 CS(2)在 CH(2)Cl(2)和 CHCl(3)中的 Fermi 耦合系数 W 在不同体积浓度下的变化趋势相比,我们讨论了弱氢键形成对 FR 和 CS(2)的费米简并ν(1)和 2ν(2)的不对称波数位移现象的影响。

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