Abstract

JARAMILLO-FIERRO, Ximena et al. Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)₃]. Univ. Sci. [online]. 2018, vol.23, n.2, pp.241-266. ISSN 0122-7483.  https://doi.org/10.11144/javeriana.sc23-2.scat.

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-TOF MS, 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 coordinated ligand atoms and the Cu(I) ion.

Keywords : coordination complex; copper perchlorate; trithiocyanuric acid; DFT calculations.

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