Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1 '-Binaphthyl-2,2 '-diamine
Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1 '-Binaphthyl-2,2 '-diamine
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1,1'-联萘-2,2'-二胺拉曼光谱和红外光谱的实验和密度泛函理论计算研究
DOI：
10.1063/1674-0068/30/cjcp1606118
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发表时间：
2017
影响因子：
1
通讯作者：
Chen Dong-ming
中科院分区：
文献类型：
--
作者：
Zhang Zhen-lin;Wang Wen-lou;Liu Shi-lin;Chen Dong-ming
测量并分析了1，1 '-联萘-2，2'-二胺（BINAM）的红外吸收光谱、可见光激发正常拉曼光谱和紫外激发近共振拉曼（UVRR）光谱。通过密度泛函理论计算研究了其振动频率、红外吸收、正常拉曼和近共振拉曼强度。对BINAM的拉曼和红外光谱进行了归属，并与取代的2-萘胺的局域振动进行了比较。与正常的拉曼光谱相比，在UVRR中发现BINAM的几个拉曼带被选择性地增强。根据共振拉曼强度分析讨论了可能的激发态几何畸变。
The IR absorption, visible excited normal Raman, and UV-excited near-resonant Raman (UVRR) spectra of 1, 1'-binaphthyl-2, 2'-diamine (BINAM) were measured and analyzed. Density functional theory calculations were carried out to investigate its vibrational frequencies, infrared absorption, normal Raman, and near-resonance Raman intensities. The observed Raman and IR bands of BINAM were assigned with respect to the local vibrations of substituted 2-naphthylamine. Several Raman bands of BINAM were found selectively enhanced in the UVRR in comparison with the normal Raman spectrum. Possible excited state geometry distortion was discussed based on the resonance Raman intensity analysis.