Spectroscopy and Spectral Analysis, Volume. 31, Issue 8, 2123(2011)
Density Functional Theory Calculation of SERS Spectra of Trans-1,2-Bis(4-Pyridyl)-Ethylene on Silver
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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ZHUANG Zhi-ping, ZHAO Bing, CHEN Yu-feng, ZUO Ming-hui. Density Functional Theory Calculation of SERS Spectra of Trans-1,2-Bis(4-Pyridyl)-Ethylene on Silver[J]. Spectroscopy and Spectral Analysis, 2011, 31(8): 2123
Received: Oct. 11, 2010
Accepted: --
Published Online: Aug. 29, 2011
The Author Email: Zhi-ping ZHUANG (zhuangzhip@gmail.com)