College of Chemistry and Chemical Engineering, Mu Danjiang Normal University, 19 Wenhua Street, Mu Danjiang 157012, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Sep;79(5):1593-9. doi: 10.1016/j.saa.2011.05.017. Epub 2011 May 31.
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.
在激光线 514.5、633、785 和 1064nm 下，分别检测了银箔上反式-1,2-双（4-吡啶基）乙烯（t-BPE）的表面增强拉曼光谱。使用局部版本的阿姆斯特丹密度泛函程序包，计算了 Ag-t-BPE、Ag4-t-BPE、Ag6-t-BPE、Ag10-t-BPE 和 Ag20-t-BPE 配合物的结构。计算了 t-BPE-Ag 在 514.5、633、785 和 1064nm 激发线的拉曼光谱和电子极化率。根据势能分布的计算，对 t-BPE 的拉曼带进行了归属。比较了 t-BPE-Ag 在 514.5、633、785 和 1064nm 处的实验和计算拉曼光谱。根据拉曼增强机制和表面选择规则，讨论了不同激发线的相对拉曼强度变化。
