Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]

Abstract

A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper (II) perchlorate hexahydrate has been successfully synthesized by a slow sedimentation method in a DMF solvent at room temperature. The molecular structure of the compound was elucidated by MALDI-TOFMS, UV Vis and FTIR spectroscopy, DSC-TGA analysis and magnetic susceptibility measurement. The proposed structure was corroborated by a computational study carried out with the Gaussian09 and AIMAII programs using the RB3LYP hybrid DFT functional with both 6-31G and Alhrich-TZV basis sets. The calculated vibrational frequencies values were compared with experimental FTIR values. Photophysical properties of the synthesized complex were evaluated by UV-Visible spectroscopy and compared with computed vertical excitation obtained from TDDFT. The theoretical vibrational frequencies and the UV Vis spectra are in good agreement with the experimental values. Additionally, the Frontier Molecular Orbitals (HOMO-LUMO) and the Molecular Electrostatic Potential of the complex was calculated using same theoretical approximation. The results showed the interaction between three coordinatedl igand atoms and the Cu(I) ion.

La-Doped ZnTiO3/TiO2 Nanocomposite Supported on Ecuadorian Diatomaceous Earth as a Highly Efficient Photocatalyst Driven by Solar Light

“…Batch adsorption of MB was performed from an aqueous solution to investigate the adsorption properties of ZTO-DE, ZTO/La-DE, and DE. Although the extrudates showed a lower specific surface area, they were also effective in removing MB from the aqueous solution, probably through other mechanisms, including electrostatic interaction, chemical reactions such as complexation, or ion exchange between adsorbent and MB [ 82 ]. Consequently, despite the reduction in the specific surface area of the extrudates, the surface chemistry of these materials was also an important factor controlling MB adsorption.…”

“…Each semiconductor substantially affects the surface charge of the material and therefore increases or weakens its photocatalytic capacity [ 30 ]. Among the numerous semiconductor combinations, the integration of ZnTiO 3 with TiO 2 has previously been reported as a promising alternative for the adsorption and photocatalytic degradation of MB in wastewater [ 82 , 83 ]. Although ZnTiO 3 has proven to be the most versatile perovskite-type oxide for various applications [ 84 ], the physical and chemical properties of the ZnTiO 3 /TiO 2 heterojunction have been shown to be greater than those of the individual components, evidently resulting from the modification of their electronic states [ 85 ].…”

Novel Semiconductor Cu(C3H3N3S3)3/ZnTiO3/TiO2 for the Photoinactivation of E. coli and S. aureus under Solar Light

“…The ZnTiO 3 /TiO 2 (ZTO/TO) nanocomposite was synthesized by the sol–gel method, while the complex of Cu(I) and trithiocyanuric acid (Cu-TTC) was synthesized by the sedimentation method, as we explained in previous studies [ 33 , 57 ]. The Cu-TTC/ZTO/TO photocatalyst consisting of the coordination complex Cu(C 3 H 3 N 3 S 3 ) 3 and the semiconductors ZnTiO 3 y TiO 2 [ 58 ] was synthesized by a routine solvothermal method as follows.…”

“…On the other hand, several studies have shown that the photochemical efficiency of TiO 2 can be improved by the use of sensitizers [ 53 , 54 , 55 , 56 ], including transition metal coordination complexes, such as the Cu(C 3 H 3 N 3 S 3 ) 3 complex (Cu-TTC), which was referenced in previous studies [ 57 ]. This complex formed by Cu(I) and trithiocyanuric acid (C 3 H 3 N 3 S 3 ) proved to be an effective photosensitizer in the Cu(C 3 H 3 N 3 S 3 ) 3 /ZnTiO 3 /TiO 2 (Cu/TTC/ZTO/TO) system since it allowed the insertion of e − between the conduction band of the hybrid semiconductor ZnTiO 3 /TiO 2 and the excited molecule [ 58 ].…”

“…The Cu[C 3 H 3 N 3 S 3 ] 3 (TTC) complex presents an interesting structure consisting of three molecules of trithiocyanuric acid (C 3 H 3 N 3 S 3 ) that act as ligands and coordinate with a central core of Cu(I). Trithiocyanuric acid (TTCA), also known as 2,4,6-trimercapto-1,3,5-triazine or simply trimercaptotriazine, presents a symmetric conformation characterized by the presence of three sets of σ-donor atoms (N and S), which exhibit a high capacity to stabilize transition metals in high oxidation states [ 57 ]. Furthermore, the literature reports that in many coordination complexes, trithiocyanuric acid often exists as a tautomeric structure, either as a thione or a thiol [ 59 ], as shown in Figure S1 : Tautomeric structures of trithiocyanuric acid (TTCA).…”