Surface-enhanced Raman scattering of trans-1,2-bis (4-pyridyl)-ethylene on silver by theory calculations |
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Authors: | Zhuang Zhiping Shi Xiumin Chen Yufeng Zuo Minghui |
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Institution: | College of Chemistry and Chemical Engineering, Mu Danjiang Normal University, 19 Wenhua Street, Mu Danjiang 157012, PR China. zhuangzhip@gmail.com |
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Abstract: | Surface-enhanced Raman spectra of trans-1,2-bis (4-pyridyl)-ethylene (t-BPE) on silver foil were detected at laser line of 514.5, 633, 785 and 1064 nm, respectively. The structure of Ag-t-BPE, Ag4-t-BPE, Ag6-t-BPE, Ag10-t-BPE and Ag20-t-BPE complexes has been calculated using a local version of the Amsterdam density functional program package. The Raman spectra and electronic polarizability of t-BPE-Ag at 514.5, 633, 785 and 1064 nm excitation lines were calculated. The Raman bands of t-BPE were assigned according to the calculation of potential energy distribution. The experimental and calculated Raman spectra of t-BPE-Ag at 514.5, 633, 785 and 1064 nm were compared. The relative Raman intensities change at different excitation lines were discussed based on the Raman enhanced mechanism and surface selection rules. |
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