| 1,1'联萘-2,2'-二胺拉曼和红外光谱的实验和DFT计算研究 |
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| 引用本文： | 章振林,王文楼,刘世林,陈东明.1,1'联萘-2,2'-二胺拉曼和红外光谱的实验和DFT计算研究[J].化学物理学报,2017,30(1):7-15. |
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| 作者姓名： | 章振林 王文楼 刘世林 陈东明 |
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| 作者单位： | 中国科学技术大学化学物理系, 合肥 230026,中国科学技术大学化学物理系, 合肥 230026;中国科学技术大学国家同步辐射实验室, 合肥 230026,中国科学技术大学化学物理系, 合肥 230026,中国科学技术大学化学物理系, 合肥 230026 |
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| 基金项目： | This work was supported by the National Natural Science Foundation of China (No.21273211,No.21573208),USTC-NSRL Association Foundation (No.NSRLLHJJ (14-15-012),and the Supercomputation Center of USTC. |
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| 摘 要： | 实验测量了1，1''-联萘-2，2''-二胺（BINAM）的红外吸收光谱、可见光激发普通拉曼光谱、紫外共振拉曼光谱.用电子密度泛函方法计算了BINAM的基态几何构型、振动频率、普通拉曼和近共振拉曼强度.通过实验和理论计算对比，对所得红外和拉曼提出了详细的指认，并且分析了各振动模式的特征.BINAM的紫外共振拉曼光谱与普通拉曼光谱相比较，发现有若干拉曼谱带出现了选择性共振增强.基于共振拉曼强度分析，讨论了BINAM可能的激发态几何结构的变形.
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| 关 键 词： | 1 1''-联萘-2 2''-二胺 共振拉曼光谱 红外 TDDFT 密度泛函理论 分子振动 |
| 收稿时间： | 2016/6/1 0:00:00 |
| 修稿时间： | 2016/6/3 0:00:00 |
Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1'-Binaphthyl-2,2'-diamine |
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| Zhen-lin Zhang,Wen-lou Wang,Shi-lin Liu and Dong-ming Chen.Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1'-Binaphthyl-2,2'-diamine[J].Chinese Journal of Chemical Physics,2017,30(1):7-15. |
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| Authors: | Zhen-lin Zhang Wen-lou Wang Shi-lin Liu and Dong-ming Chen |
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| Institution: | Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China and Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | 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. |
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| Keywords: | 1 1''-Binaphthyl-2 2''-diamine Resonance Raman Infrared Density functional theory Molecular vibrations |
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