Surface enhanced Raman scattering, electronic spectrum, natural bond orbital, and mulliken charge distribution in the normal modes of diethyldithiocarbamate copper (II) complex, [Cu(DDTC)(2)]

Autor(es)

Tellez Soto, C. A. ^[1] ; Costa, Jr., A. C. ^[2] ; Ramos, J. M. ^[3] ; Vieira, L. S. ^[1] ; Rost, N. C. V. ^[1] ; Versiane, O. ^[2] ; Rangel, J. L. ^[1] ; Mondragon, M. A. ^[4] ; Raniero, L. ^[1] ; Martin, A. A. ^[1]

Afiliação do(s) autor(es)

^[1] Res & Dev Inst UNIVAP, IP&D, Lab Biomed Vibrat Spect, BR-12224000 Sao Jose Dos Campos, SP - Brazil

^[2] Inst Fed Educ Ciencia & Tecnol Rio de Janeiro IFR, Unidade Rio de Janeiro, Rio De Janeiro, RJ - Brazil

^[3] Univ Fed Rio de Janeiro, Inst Quim, BR-21945970 Rio De Janeiro, RJ - Brazil

^[4] Univ Nacl Autonoma Mexico, Dept Nanotecnol, Ctr Fis Aplicada & Tecnol Avanzada, Queretaro 76230 - Mexico

• Tipo de documento: Artigo Científico
• Fonte: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 116, p. 546-555, DEC 2013.
• Citações Web of Science: 5

Resumo

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. (C) 2013 Elsevier B.V. All rights reserved. (AU)

• Processo FAPESP: 11/22496-2 - Estudo de tecidos biológicos por Espectroscopia Raman e infravermelho
• Beneficiário: Airton Abrahao Martin
• Modalidade de apoio: Auxílio à Pesquisa - Pesquisador Visitante - Brasil