title: Surface enhanced Raman scattering, natural bond orbitals and Mulliken atomic charge distribution in the normal modes of diethyldithiocarbamate cadmium (II) complex, [Cd(DDTC)₂].
abstract: Theoretical and experimental bands have been assigned to the Fourier Transform Infrared (FT-IR) and FT-Raman spectra of the bis(diethyldithiocarbamate)Cd(II) complex, abbreviated as ([Cd(DDTC)2]). The calculations and spectral interpretation have been based on the DFT/B3LYP method, infrared and Raman second derivative spectra, and band deconvolution analysis to assist in the assignment of observed fundamentals. This study validated the unusual pseudo tetrahedral molecular structure formed around the Cd(II) cation. Surface-enhanced Raman scattering (SERS) was used to determine the interactions of the normal-modes of the diethyldithiocarbamate cadmium (II) complex on nano-structured silver surfaces. Natural bond orbital (NBO) analysis was also carried out to study the Cd(II) hybridization causing the pseudo tetrahedral geometry of the framework of the [Cd(DDTC)2] complex, and to confirm the charge transfer mechanisms through second order perturbation theory analysis of the Fox Matrix. In order to find out the electronic dispersion of the Mulliken atomic charges (MAC) in the normal modes, we calculated the MAC for each normal mode and correlated these values with the SERS effect. Experimental UV-Vis spectra were obtained and charge transfer bands were assigned. Good agreement between the calculated and experimental values for the vibrational and UV-Vis spectra was obtained.
authors: 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. Electronic address: cayotellez@gmail.com.
authors: C A Téllez
authors: CA
authors: Soto
authors: Instituto Federal de Educação, Ciência e Tecnologia do Rio de Janeiro (IFRJ), Unidade de Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
authors: A C
authors: AC
authors: Costa
authors: Instituto Federal de Educação, Ciência e Tecnologia do Rio de Janeiro (IFRJ), Unidade de Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
authors: O
authors: O
authors: Versiane
authors: 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.
authors: T
authors: T
authors: Lemma
authors: 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.
authors: N C F
authors: NC
authors: Machado
authors: Centro de Física Aplicada y Tecnología Avanzada, Departamento de Nanotecnología, Universidad Nacional Autónoma de México, Boulevard Juriquilla 3001, C.P. 76230, Querétaro, Qro, Mexico.
authors: M A
authors: MA
authors: Mondragón
authors: 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.
authors: A A
authors: AA
authors: Martin
mesh_terms: D002104:Cadmium / Q000737:chemistry*; D004050:Ditiocarb / Q000737:chemistry*; D008958:Models, Molecular; D013059:Spectrum Analysis, Raman
chemical_list: D002104:Cadmium; D004050:Ditiocarb
keywords: Bis(diethyldithiocarbamate)cadmium (II) complex; DFT method; NBO; SERS spectrum; Vibrational spectra