Experimental and Density Functional Theory Calculation Studies on Raman and Infrared Spectra of 1,1＇-Binaphthyl-2,2＇-diamine  

1，1’-联萘-2，2＇-二胺拉曼和红外光谱的实验和DFT计算研究

作　　者：Zhen-lin Zhang Wen-lou Wang Shi-lin Liu Dong-ming Chen 章振林;王文楼;刘世林;陈东明(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)

机构地区：[1]Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China [2]National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China

出　　处：《Chinese Journal of Chemical Physics》2017年第1期7-15,I0001,共10页化学物理学报（英文）

基　　金：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.

摘　　要：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.

关 键 词：1 1＇-Binaphthyl-2 2＇-diamine Resonance Raman INFRARED Density functional theory Molecular vibrations 

分 类 号：O[理学]