双(二乙二硫代氨基甲酸盐)锌(II)配合物的正则模式中的表面增强拉曼散射、电子光谱和 Mulliken 电荷分布。
Surface enhanced Raman scattering, electronic spectrum and Mulliken charge distribution in the normal modes of bis(diethyldithiocarbamate)zinc(II) complex.
机构信息
Laboratory of Biomedical Vibrational Spectroscopy, IP&D, Research and Development Institute, UNIVAP, Av. Shishima Hifumi, 2911, Urbanova, 12.224-000 São José dos Campos, SP, Brazil.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jun;110:443-9. doi: 10.1016/j.saa.2013.03.039. Epub 2013 Mar 22.
Surface-enhanced Raman scattering (SERS) was used to study the interactions of the normal modes of the bis(diethyldithiocarbamate)zinc(II) complex, [Zn(DDTC)2], on nano-structured silver surfaces. The electronic spectrum of this complex was measured and the charge transfer bands were assigned through the TD-PBE1PBE procedure. To see the electronic dispersion, the Mulliken electronic charges were calculated for each normal mode and correlated with the SERS effect. Full assignment of the SERS spectra was also supported by carefully analysis of the distorted geometries generated by the normal modes.
表面增强拉曼散射（SERS）被用于研究双（二乙二硫代氨基甲酸盐）锌（II）配合物[Zn（DDTC）2]在纳米结构银表面上的简正模式相互作用。该配合物的电子光谱进行了测量，并通过 TD-PBE1PBE 程序对电荷转移带进行了分配。为了观察电子色散，计算了每个简正模式的 Mulliken 电子电荷，并将其与 SERS 效应相关联。通过对简正模式产生的畸变几何形状的仔细分析，也支持了 SERS 光谱的全分配。
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