title: Surface-enhanced Raman scattering of trans-1,2-bis (4-pyridyl)-ethylene on silver by theory calculations.
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.
authors.affiliation: College of Chemistry and Chemical Engineering, Mu Danjiang Normal University, 19 Wenhua Street, Mu Danjiang 157012, PR China. zhuangzhip@gmail.com
authors.forename: Zhiping
authors.initials: Z
authors.lastname: Zhuang
authors.forename: Xiumin
authors.initials: X
authors.lastname: Shi
authors.forename: Yufeng
authors.initials: Y
authors.lastname: Chen
authors.forename: Minghui
authors.initials: M
authors.lastname: Zuo
mesh_terms: D005030:Ethylenes / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D009942:Organometallic Compounds / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*; D013059:Spectrum Analysis, Raman; D013499:Surface Properties
chemical_list: D005030:Ethylenes; D009942:Organometallic Compounds; D012834:Silver