表面增强拉曼散射和 Eriochrome Black T 金属螯合物的密度泛函理论研究。
Surface-enhanced Raman scattering and DFT investigation of Eriochrome Black T metal chelating compound.
机构信息
Faculty of Physics, Babeş-Bolyai University, Cluj-Napoca, Romania.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jun;79(1):226-31. doi: 10.1016/j.saa.2011.02.041. Epub 2011 Feb 23.
The surface-enhanced Raman scattering (SERS) spectra of Eriochrome Black T (EBT) and its Cu(II), Fe(III), Mn(II) and Pb(II) complexes were recorded using a hydroxylamine reduced silver colloid. Molecular geometry optimization, molecular electrostatic potential (MEP) distribution and vibrational frequencies calculation were performed at B3LYP/6-31G(d) level of theory for the EBT molecule and its Cu(EBT), Fe(EBT) and Mn(EBT) metal complexes. Differentiation between EBT complexes of Cu(II), Fe(III), Mn(II) and Pb(II) is shown by the SERS spectral features of each complex.
用羟胺还原的银胶体记录了 Eriochrome Black T（EBT）及其 Cu(II)、Fe(III)、Mn(II)和 Pb(II)配合物的表面增强拉曼散射（SERS）光谱。在 B3LYP/6-31G(d)理论水平上对 EBT 分子及其 Cu(EBT)、Fe(EBT)和 Mn(EBT)金属配合物进行了分子几何优化、分子静电势（MEP）分布和振动频率计算。通过每个配合物的 SERS 光谱特征显示了 EBT 配合物的 Cu(II)、Fe(III)、Mn(II)和 Pb(II)之间的区别。
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