Study on Raman Spectra of Several Conformations of Thiophenol on Gold
- 化学化工－已发表论文 
用Gaussian 98程序在B3LYP/6-311+G**(C,H,S)水平上计算得到苯硫酚(TP)的一套校正因子,对苯硫酚各频率进行了势能分布(PEDs)分析,并对各振动模式进行了详细的指认.同时,在B3LYP/6-311+G**(C,H,S)/LANL2DZ(Au)水平上优化得到苯硫酚的各种形态与金结合,即C6H5SH-Au,C6H5SAu,C6H5S--Au的平衡构型,且在此基础上得到了C6H5SH-Au,C6H5SAu,C6H5S--Au三种形态的计算拉曼谱图.其中苯硫酚金盐(C6H5SAu)的拉曼谱图与实验得到的苯硫酚在金溶胶中的谱图是一致的,由此很好地证明了TP与金形成苯硫酚金盐.The optimized geometries of the clusters C6H5SH, C6H5SAu, C6H5S--Au and C6H5SHAu were calculated using the B3LYP density functional method with the 6-311+G** basis set for C, S, H and LANL2DZ for gold. All the calculations were carried out with the Gaussian 98 program package. Through PEDs (Potential Energy Distributions) analysis, comprehensive frequency assignments of thiophenol were performed and the scaling factors of the thiophenol were found. The calculated Raman spectra of several conformations of the thiophenol adsorbed on gold were obtained. The calculated Raman spectrum of C6H5SAu is in good agreement with the experimental one. Therefore, C6H5SAu is the conformation which is closest to the reality.