Study of Density Functional Theory for Surface-Enhanced Raman Spectra of Furfural
CHEN Yan1, 2, CHEN Shan-jun1, YI Zao1, 2, LUO Jiang-shan1, YI You-gen2, TANG Yong-jian1*
1. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China 2. College of Physical Science and Technology, Central South University, Changsha 410083, China
Abstract：In the present paper, DFT method at the B3LYP/6-31+G**(C, H, O)/LANL2DZ(Ag) level was used to optimize molecular configurations of furfural. Based on the optimized structure, the normal Raman spectrum (NRS) of FUR and the surface-enhanced Raman spectrum (SERS) of FUR adsorbed on Ag, Ag2 and Ag4 were all calculated, which were compared with the experimental values. The calculation results indicated that a good conformity was found between the computed and the experimental results. The results of furfural adsorbed on Ag4 were more approximate to the ever reported experimental date than those of furfural adsorbed on Ag and Ag2. At the end, detailed analysis of the Raman spectrum and more comprehensive assignments of the vibration mode for furfural were studied by the software of GaussView. The data of the SERS by comparing with the one of NRS show that furfural molecule and Ag atoms interact with each other. And we suppose that the molecular plane with the ring of adsorbed furfural molecule is vertically orientated to the silver surface. The work in this paper offers a theory evidence for detection and trace analysis of drinks containing furfural.
陈 艳1, 2，陈善俊1，易 早1, 2，罗江山1，易有根2，唐永建1* . 糠醛分子表面增强拉曼光谱的密度泛函理论研究[J]. 光谱学与光谱分析, 2012, 32(02): 374-377.
CHEN Yan1, 2, CHEN Shan-jun1, YI Zao1, 2, LUO Jiang-shan1, YI You-gen2, TANG Yong-jian1* . Study of Density Functional Theory for Surface-Enhanced Raman Spectra of Furfural . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(02): 374-377.
