| 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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[1] Ward M D. Chem. Soc. Rev., 1995, 24: 121.
[2] Balzani V, Scandola F. Supramolecular Photochemistry. Ellis Horwood: Chichester, 1991.
[3] Zhu L N, Liang M, Wang Q L. J. Mole. Struct., 2003, 657: 157.
[4] Khan M A, Hogan T P, Shanker B. J. Raman Spectrosc., 2008, 39: 893.
[5] Gu R A, Shen X Y, Cui Y, et al. Spectroscopy and Spectral Analysis, 2006, 26: 452.
[6] Suzuki M, Niidome Y, Yamada S. Thin Solid Films, 2006, 496: 740.
[7] Seney C S, Gutzman B M, Goddard R H. J. Phys. Chem. C, 2009, 113: 74.
[8] Wang X, Zhao B, Wang Y. Mater. Sci. Engine. C, 1999, 10: 3.
[9] Wang Y F, Zhang J H, Jia H Y, et al. J. Phys. Chem. C, 2008, 112: 996.
[10] Sun Z H, Zhao B, Lombardi J R. Appl. Phys. Lett., 2007, 91: 221106.
[11] Zhuang Z P, Cheng J B, Jia H Y. Vibrational Spectroscopy, 2007, 43: 306.
[12] Mata E, Quintana M J, Sorensen G O. J. Struct., 1997, 42: 1.
[13] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian03, RevisionB. 03, Pittsburgh PA, Gaussian, Inc., 2003.
[14] Li S J, Wu D Y, Xu X Y. J. Raman Spectrosc., 2007, 38: 1436.
[15] Wu D Y, Ren B, Tian Z Q, Israel J. Chem., 2006, 46: 317.
[16] Krishnakumar V, Keresztury G, Sundius T, et al. Spectrochim Acta A, 2007, 68: 845.
[17] Shman R, Schlegel H B, Pople J A. J. Chem. Phys., 1980, 72: 4654.
[18] Creighton J A. Surf. Sci., 1983, 124: 209.
[19] Pulay P, Fogarasi G, Pang F, et al. J. Am. Chem. Soc., 1979, 101: 2550.
[20] Brown F R, Miller F A, Sourisseau C. Spectrochim. Acta A, 1976, 32: 125. |
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