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
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.
[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.
