An experimental and theoretical approach of spectroscopic and structural properties of the bis(diethyldithiocarbamate)–cobalt(II)

An experimental and theoretical approach of spectroscopic and structural properties of the bis(diethyldithiocarbamate)–cobalt(II)

► Synthesis of bis-diethyldithiocarbamate Co (II) was carried out. ► The FT-IR and Raman spectra of [Co(DDTC)2] were carried out. ► The Bond Orbital Analysis was used with the DFT method. ► The solid/solution UV–Vis spectra of [Co(DDTC)2] was measured. ► The calculated UV–Vis spectrum was performed...

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Bibliographic Details
Published in:Journal of molecular structure Vol. 1029; pp. 119 - 134
Main Authors: Costa Júnior, A.C., Versiane, O., Faget Ondar, G., Ramos, J.M., Ferreira, Glaucio B., Martin, A.A., Téllez Soto, C.A.
Format: Journal Article
Language:English
Published: Elsevier B.V 12-12-2012
Subjects:
acetonitrile
Band spectra
Bis(diethyldithiocarbamate)cobalt(II) complex
Bonding
Cations
cobalt
DFT method
Electronics
electrons
Fourier transform infrared spectroscopy
FT-infrared spectrum
Infrared
Mathematical analysis
NBO analysis
Orbitals
Spectra
UV–Vis spectrum
Bis(diethyldithiocarbamate)cobalt(II) complex
UV–Vis spectrum
FT-infrared spectrum
DFT method
NBO analysis
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Summary:► Synthesis of bis-diethyldithiocarbamate Co (II) was carried out. ► The FT-IR and Raman spectra of [Co(DDTC)2] were carried out. ► The Bond Orbital Analysis was used with the DFT method. ► The solid/solution UV–Vis spectra of [Co(DDTC)2] was measured. ► The calculated UV–Vis spectrum was performed using TD/PBE1PBE and TD/B3LYP methods. Theoretical and experimental bands have been assigned for the Fourier Transform Infrared spectrum (FT-IR) and FT-Raman of the bis(diethydithiocarbamate)Co(II) complex, [Co(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectrum and band deconvolution analysis. The UV–Vis experimental spectra of [Co(DDTC)2] was measured in the solid state and in an acetonitrile solution. The calculated electronic spectrum was estimated using the TD/PBE1PBE and TD/B3LYP methods 6-311G (d,p) basis set for all atoms. The Bond Orbital Analysis was carried out with the DFT:B3LYP/PBE1PBE methods, revealing electronic delocalization effects involving CoS and CN bonds and their neighboring groups. The observed valence configurations for the alpha and beta electrons of the cobalt atom were (4s)0.46(3d)7.69 (B3LYP) and (4s)0.46(3d)7,68 (PBE1PBE), as expected for the planar structure around the Co(II) cation. The calculated infrared and UV–Vis spectra, based on the proposed geometrical structure of the bis(diethyldithiocarbamate)cobalt(II) complex, showed an excellent agreement with the experimental spectra.
Bibliography:http://dx.doi.org/10.1016/j.molstruc.2012.06.041
ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.06.041