| Full text | |
| Author(s): |
Tellez Soto, C. A.
[1]
;
Costa, Jr., A. C.
[2]
;
Versiane, O.
[2]
;
Lemma, T.
[1]
;
Machado, N. C. F.
[1]
;
Mondragon, M. A.
[3]
;
Martin, A. A.
[1]
Total Authors: 7
|
| Affiliation: | [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 Nacl Autonoma Mexico, Dept Nanotecnol, Ctr Fis Aplicada & Tecnol Avanzada, Queretaro 76230, Qro - Mexico
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 146, p. 192-203, JUL 5 2015. |
| Web of Science Citations: | 2 |
| Abstract | |
Theoretical and experimental bands have been assigned to the Fourier Transform Infrared (FT-IR) and FT-Raman spectra 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. (C) 2015 Elsevier B.V. All rights reserved. (AU) | |
| FAPESP's process: | 11/22496-2 - Raman and infrared stdy of biological tissue |
| Grantee: | Airton Abrahao Martin |
| Support Opportunities: | Research Grants - Visiting Researcher Grant - Brazil |