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Density Functional Theory Study on Raman Spectra of Rhodamine Molecules in Different Forms
Yong Ma,Wei Hu,Xiu-neng Song,Chuan-kui Wang*
Author NameAffiliationE-mail
Yong Ma College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, ChinaDivision of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, Stockholm S-106 91 , Sweden  
Wei Hu Division of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, Stockholm S-106 91 , SwedenDepartment of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Xiu-neng Song College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China  
Chuan-kui Wang* College of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China ckwang@sdnu.edu.cn 
Abstract:
Rhodamine molecules are one of the most used dyes for applications related to Raman spectroscopy. We have systematically studied Raman spectra of Rhodamine 6G, Rhodamine 123, and Rhodamine B (RhB) molecules using density functional theory. It is found that with BP86 functional the calculated Raman spectra of cationic Rhodamine molecules are in good agreement with corresponding experimental spectra in aqueous solution. It is shown that the involvement of the counter ion, chlorine, and the specific hydrogen bonds has noticeable effects on the Raman spectra of RhB that can partially explain the observed difference between Raman spectra of RhB in solution and on gold surfaces. It also indicates that an accurate description of surface enhanced Raman scattering for Rhodamine molecules on metal surface still requires to take into account the changes induced by the interfacial interactions.
Key words:  Density functional theory, Raman scattering, Rhodamine, Solvent effect
FundProject:
不同构型罗丹明分子拉曼光谱的密度泛函理论研究
马勇,胡伟,宋秀能,王传奎*
摘要:
利用密度泛函理论研究了罗丹明6G、罗丹明123和罗丹明B分子的拉曼光谱. BP86泛函计算的罗丹明系列分子的阳离子在气相中的拉曼光谱与相应的分子在水溶液中的实验光谱符合很好. 结果显示氯离子以及氢键的引入对罗丹明B分子的拉曼光谱有较明显的影响,该影响可以部分地解释罗丹明B分子在水溶液中和在金表面上拉曼光谱的不同. 精确描述罗丹明分子在金属表面的表面增强拉曼光谱,需要考虑由界面相互作用而导致的变化.
关键词:  密度泛函理论,拉曼光谱,罗丹明,溶剂效应
DOI:10.1063/1674-0068/27/03/291-296
分类号: