1,4-萘醌的太赫兹,远红外及低频拉曼光谱研究

Study of Far-infrared and Low-frequency Raman Spectroscopy on 1,4-Naphthoquinone

本文对1,4-萘醌进行了太赫兹时域光谱,远红外吸收光谱及低频拉曼散射谱的测试研究。1,4-萘醌的太赫兹吸收光谱与远红外谱仪测得的光谱取得了在1.75 THz(58.3 cm-1)/1.63 THz(54.3 cm-1)等处吸收峰位基本相同、两者相互佐证和补充的结果。将太赫兹和远红外吸收谱与低频拉曼散射谱进行比较,表明两种选择机制不同的光谱在1.04,1.72和4.59 THz等处的峰位基本重合,结合群论的不可约表示理论分析,表明该样品在低频波段具有拉曼活性和红外活性的振动属性(A1、B1或B2)。采用Gaussi-an03软件的密度泛函理论B3LYP函数和6-311基组模拟单分子红外与拉曼光谱,结合实验分析,对部分分子基团或原子振转模式给与了指认。

In this paper, 1,4-naphthoquinone was studied by terahertz time-domain spectroscopy,far-infrared absorption spectrum and low-frequency Raman scattering. THz absorption spectra and far-infrared spectrum of 1,4-naphthoquinone are obtained absorption peaks which is basically the same at 1.75 THz （58.3 cm^-1） / 1.63 THz （54.3 cm^-1）, the two are mutually supporting and complement the results. Comparison of the terahertz, far-infrared absorption spectra and low-frequency Raman scattering spectra shows that the selection mechanism of two different spectra at 1.04,1.72 and 4.59 THz, etc. , which are largely overlapping peaks; Combination of the irreducible representation of group theory analysis indicates that the sample in the low-frequency band have Raman active and infrared active vibration properties （A1, B1 or B2）. Using density functional theory B3LYP function and the basis sets 6-311 of Gaussian03 software, we have simulated infrared and Raman spectra of single molecules, combining with Experimental analysis, we give vibrational mode of identification about some molecular or atomic groups.