Surface enhanced Raman scattering, electronic spectrum and Mulliken charge distribution in the normal modes of bis(diethyldithiocarbamate)zinc(II) complex

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2013-06, Vol.110, p.443-449
• Main Authors: Téllez Soto, C.A., Costa, A.C., Ramos, J.M., Versiane, O., Ondar, G.F., Ferreira, G.B., Fávero, P.P., Rangel, J.L., Raniero, L., Bueno Costa, G., Bussi, G.G.A., Martin, A.A.
• Format: Article
• Language: English
• Subjects: Bis(diethyldithiocarbamate)zinc(II) complex; Mulliken charges; SERS; UV–Vis spectrum
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2013.03.039

[Display omitted] •SERS for [Zn(DDTC)2] complex was obtained on nano-structured silver surface.•Electronic spectrum was measured and charge transfer bands (CT) were assigned.•Mulliken electronic charges were calculated for each normal mode.•Calculated Mulliken electronic charges were correlated with the SERS effect. 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.