title: 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.
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.
authors.affiliation: 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.forename: Claudio A
authors.initials: CA
authors.lastname: Téllez S
authors.affiliation: Instituto Federal de Educação, Ciência e Tecnologia do Rio de Janeiro (IFRJ), Unidade de Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
authors.forename: Anilton C
authors.initials: AC
authors.lastname: Costa
authors.affiliation: 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.forename: M A
authors.initials: MA
authors.lastname: Mondragón
authors.affiliation: IQ. UFF. Departamento de Química Inorgânica, Morro do Valonguinho s/n-Centro, 24210-150 Niterói, RJ, Brazil.
authors.forename: Glaucio B
authors.initials: GB
authors.lastname: Ferreira
authors.affiliation: Instituto Federal de Educação, Ciência e Tecnologia do Rio de Janeiro (IFRJ), Unidade de Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
authors.forename: O
authors.initials: O
authors.lastname: Versiane
authors.affiliation: 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.forename: J L
authors.initials: JL
authors.lastname: Rangel
authors.affiliation: 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.forename: G Müller
authors.initials: GM
authors.lastname: Lima
authors.affiliation: 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.forename: A A
authors.initials: AA
authors.lastname: Martin
keywords: Bis(diethyldithiocarbamate)Mn(II) complex; DFT method; FT-Infrared and Raman spectra; NBO analysis; SERS effect; UV–vis spectrum