Sarkar Jyotirmoy, Chowdhury Joydeep, Ghosh Manash, De Rina, Talapatra G B
Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.
J Phys Chem B. 2005 Jul 7;109(26):12861-7. doi: 10.1021/jp050679z.
Surface-enhanced Raman scattering (SERS) spectra of the biologically important 2-aminobenzothiazole (2-ABT) molecule adsorbed on silver hydrosols are compared with its FTIR spectrum and normal Raman spectroscopy (NRS) spectrum in the bulk and in solution. The optimized structural parameters and the computed vibrational wavenumbers of the compound have been estimated from ab initio (Hatree-Fock) and density functional calculations. Some vibrational modes of the molecule have been reassigned. Concentration-dependent SERS spectra of the molecule reveal the existence of two types of vertically adsorbed species on colloidal silver particles, whose relative population varies with the adsorbate concentrations. The adsorption geometry and structural parameters of one type of adsorbed species are related to the NRS spectrum of the chemically prepared and theoretically modeled 2-ABT-Ag(I) coordination compound.
将吸附在水合银溶胶上具有重要生物学意义的2-氨基苯并噻唑（2-ABT）分子的表面增强拉曼散射（SERS）光谱，与其在本体及溶液中的傅里叶变换红外光谱（FTIR）和常规拉曼光谱（NRS）进行了比较。通过从头算（哈特里-福克）和密度泛函计算，估算了该化合物的优化结构参数和计算出的振动波数。该分子的一些振动模式已被重新指定。该分子浓度依赖的SERS光谱揭示了在胶体银颗粒上存在两种垂直吸附的物种，其相对数量随吸附质浓度而变化。一种吸附物种的吸附几何结构和结构参数与化学制备及理论建模的2-ABT-Ag（I）配位化合物的NRS光谱相关。
