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

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

作者机构：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 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2017年第30卷第1期

页      面：7-15,I0001页

核心收录：

学科分类：07[理学] 

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 

主　　题：1,1'-Binaphthyl-2,2'-diamine Resonance Raman Infrared Density functional theory Molecular vibrations 

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.