光谱学与光谱分析 |
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Density Functional Theory Calculation of SERS Spectra of Trans-1,2-Bis(4-Pyridyl)-Ethylene on Silver |
ZHUANG Zhi-ping1, ZHAO Bing2, CHEN Yu-feng1, ZUO Ming-hui1 |
1. College of Chemistry and Chemical Engineering, Mudanjiang Normal University, Mudanjiang 157012, China 2. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, China |
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Abstract It has been found that trans-1,2-bis(4-pyridyl)-ethylene has the best SERS signal and can be employed as a kind of self-assembly ?lm for the exploration of the SERS-active on the silver foil substrate. The shifts in the experiment surface enhanced Raman scattering of trans-1,2-bis(4-pyridyl)-ethylene were simulated by density functional theory calculation with the BP86, BPw91, B3LYP method. The basis set of 6-31++G(d,p) and Lanl2dz was used by H, C, N atoms and Ag atom for the t-BPE-Ag complex. The Raman spectra and surface enhanced Raman scattering of trans-1,2-bis(4-pyridyl)-ethylene were assigned by the calculated results of potential energy distribution. The density functional theory calculated results explain that the angles between pyridyl rings for t-BPE-Ag complex holding 0o. Thus, the calculated Raman spectra of trans-1,2-bis(4-pyridyl)-ethylene and Ag complex accord with observed SERS results of t-BPE. The energy level space between the high occupied molecular orbital and lowest unoccupied molecular orbital is estimated to arise between 415 and 912 nm for trans-1,2-bis(4-pyridyl)-ethylene and Ag complex.
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Received: 2010-10-11
Accepted: 2011-02-07
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Corresponding Authors:
ZHUANG Zhi-ping
E-mail: zhuangzhip@gmail.com; zhuangzhiping63@163.com
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