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Téllez S CA, Costa AC, Mondragón MA, et al. Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex. Spectrochim Acta A Mol Biomol Spectrosc. 2016;169:95-107doi: 10.1016/j.saa.2016.06.018.
Téllez S, C. A., Costa, A. C., Mondragón, M. A., Ferreira, G. B., Versiane, O., Rangel, J. L., Lima, G. M., & Martin, A. A. (2016). Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 16995-107. https://doi.org/10.1016/j.saa.2016.06.018
Téllez S, Claudio A, et al. "Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 169 (2016): 95-107. doi: https://doi.org/10.1016/j.saa.2016.06.018
Téllez S CA, Costa AC, Mondragón MA, Ferreira GB, Versiane O, Rangel JL, Lima GM, Martin AA. Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex. Spectrochim Acta A Mol Biomol Spectrosc. 2016 Dec 05;169:95-107. doi: 10.1016/j.saa.2016.06.018. Epub 2016 Jun 10. PMID: 27344520.
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Spectrochim Acta A Mol Biomol Spectrosc. 2016 Dec 05;169:95-107. doi: 10.1016/j.saa.2016.06.018. Epub 2016 Jun 10.

Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Claudio A Téllez S, Anilton C Costa, M A Mondragón, Glaucio B Ferreira, O Versiane, J L Rangel, G Müller Lima, A A Martin

Affiliations

  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. Electronic address: [email protected].
  2. Instituto Federal de Educação, Ciência e Tecnologia do Rio de Janeiro (IFRJ), Unidade de Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
  3. Centro de Física Aplicada y Tecnología Avanzada, Departamento de Nanotecnología, Universidad Nacional Autónoma de México, Boulevard Juriquilla 3001, C.P. 76230 Querétaro, Qro., Mexico.
  4. IQ. UFF. Departamento de Química Inorgânica, Morro do Valonguinho s/n-Centro, 24210-150 Niterói, RJ, Brazil.
  5. 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.

PMID: 27344520 DOI: 10.1016/j.saa.2016.06.018

Abstract

Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV-vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV-vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands.

Copyright © 2016 Elsevier B.V. All rights reserved.

Keywords: Bis(diethyldithiocarbamate)Mn(II) complex; DFT method; FT-Infrared and Raman spectra; NBO analysis; SERS effect; UV–vis spectrum

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