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Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (12): 1095-1100.     Next Articles

Original Articles

苯硫酚各种形态在金上的拉曼光谱研究

许小燕1 ,李淑瑾1, 吴德印2, 顾仁敖*,1   

  1. (1苏州大学化学化工学院 苏州 215123)
    (2厦门大学化学系 固体表面物理化学国家重点实验室 厦门 361005)
  • 投稿日期:2006-10-16 修回日期:2006-12-06 发布日期:2007-06-28
  • 通讯作者: 顾仁敖

Study on Raman Spectra of Several Conformations of Thiophenol on Gold

XU Xiao-Yan1; LI Shu-Jin1; WU De-Yin2; GU Ren-Ao*,1   

  1. (1 School of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215123)
    (2 State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005)
  • Received:2006-10-16 Revised:2006-12-06 Published:2007-06-28
  • Contact: GU Ren-Ao

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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.

Key words: thiophenol, frequency assignment, calculated Raman spectrum