Spectroscopic and Crystallographic Studies of the Complex tris(O-propyldithiocarbonate)cobalt(III)

Despite the extensive industrial use of xanthates (alkyl dithiocarbonates) for the retrieval of many minerals and several applications with metal cations, the characterization of its properties with modern techniques is still a challenge to be surpassed. This study presents a complete characterization using IR, Raman, UV-Vis spectra, anda crystallographic analysis for tris(O-propyldithiocarbonate)cobalt(III) and a comparison with the O-ethyldithiocarbonate analog complex to improve the knowledge about its properties. The analysis was conducted with both experimental and theoretical procedures. The complexes' synthesis was made according to theZeisereaction and the theoretical properties were calculated with a DFT level of M06L/6-31++G(d,p), in a vacuum, and CPCM. The solid-state calculation was performed using a plane wave method (GPW) with a PBE-D3 exchange-correlation function. The results presented a good agreement between the experimental and calculated properties so that the octahedral structure was confirmed. The color and d-d transitions of both complexes were confirmed by the UV-Vis and the electronic transition analyses. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study presents a complete characterization of tris(O-propryldithiocarbonate)cobalt(III) using experimental and theoretical methods, confirming its octahedral structure and color properties. Comparison with the O-ethyldithiocarbonate analog complex showed good agreement between experimental and calculated properties. The analysis included IR, Raman, UV-Vis spectra, and crystallographic analysis.