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Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1'-Binaphthyl-2,2'-diamine
Zhen-lin Zhang,Wen-lou Wang,Shi-lin Liu,Dong-ming Chen
Author NameAffiliationE-mail
Zhen-lin Zhang Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Wen-lou Wang 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  
Shi-lin Liu Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Dong-ming Chen Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China dmchen@ustc.edu.cn 
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.
Key words:  1,1'-Binaphthyl-2,2'-diamine  Resonance Raman  Infrared  Density functional theory  Molecular vibrations
FundProject: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.
1,1'联萘-2,2'-二胺拉曼和红外光谱的实验和DFT计算研究
章振林,王文楼,刘世林,陈东明
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DOI:10.1063/1674-0068/30/cjcp1606118
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