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

C A Téllez Soto; A C Costa Jr; J M Ramos; O Versiane; G F Ondar; G B Ferreira; P P Fávero; J L Rangel; L Raniero; G Bueno Costa; G G A Bussi; A A Martin

doi:10.1016/j.saa.2013.03.039

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

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jun:110:443-9. doi: 10.1016/j.saa.2013.03.039. Epub 2013 Mar 22.

Authors

C A Téllez Soto¹, A C Costa Jr, J M Ramos, O Versiane, G F Ondar, G B Ferreira, P P Fávero, J L Rangel, L Raniero, G Bueno Costa, G G A Bussi, A A Martin

Affiliation

¹ 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. tellez@vm.uff.br

PMID: 23588299
DOI: 10.1016/j.saa.2013.03.039

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Coordination Complexes / chemistry*
Ditiocarb / chemistry*
Electrons
Models, Molecular
Spectrophotometry, Ultraviolet
Spectrum Analysis, Raman
Zinc / chemistry*

Substances

Coordination Complexes
Ditiocarb
Zinc