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.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Dec;116:546-55. doi: 10.1016/j.saa.2013.07.083. Epub 2013 Aug 6.
Surface-enhanced Raman scattering (SERS) was used to study the interactions of the normal modes of the diethyldithiocarbamate copper (II) complex, [Cu(DDTC)2] on nano-structured mixture silver-gold surfaces and on silver surfaces. The electronic spectrum of this complex was measured and the charge transfer bands were assigned through the TD-PBE1PBE procedure. Natural bond orbital (NBO) were also carried out to study the Cu(II) hybridation leading to the square planar geometry of the framework of the [Cu(DDTC)2] complex, and to study which are the donor NBO and the acceptor NBO in meaningful charge transfer through the Second Order Perturbation Theory Analysis of the Fox Matrix in NBO basis. To see the electronic dispersion, the Mulliken electronic charges (MAC) 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) 被用于研究二乙二硫代氨基甲酸盐铜（II）配合物[Cu(DDTC)2]在纳米结构混合银金表面和银表面上的振动模式的相互作用。该配合物的电子光谱进行了测量，并通过 TD-PBE1PBE 程序分配了电荷转移带。自然键轨道（NBO）也被用来研究 Cu(II)杂化导致[Cu(DDTC)2]配合物的框架呈正方形平面几何形状，并研究哪些是通过 Second Order Perturbation Theory Analysis of the Fox Matrix in NBO basis 在有意义的电荷转移中作为供体 NBO 和受体 NBO。为了观察电子离域，对每个振动模式进行了 Mulliken 电子电荷（MAC）的计算，并与 SERS 效应相关联。对由振动模式产生的扭曲几何形状的仔细分析也支持了 SERS 光谱的全分配。
