Vol. 23 No. 2 (2018), Analytic Chemistry
Vol. 23 No. 2 (2018)

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

Analytic Chemistry
Published 2018-08-27
Ximena Verónica Jaramillo-Fierro
Universidad Técnica Particular de Loja, Departamento de Química y Ciencias Exactas, San Cayetano Alto, Loja, Ecuador, 11-01-608.
César Zambrano
Universidad San Francisco de Quito, Departamento de Ingeniería Química, Pampite y Robles, Cumbayá, Quito, Ecuador, 17-1200-841
Francisco Fernández
Universidad Politécnica de Madrid, Departamento de Ingeniería Mecánica, Química y Diseño Industrial, Ronda de Valencia 3, Madrid, España, 28012
Regino Saenz-Puche
Universidad Complutense de Madrid, Departamento de Química Inorgánica I, Av. Séneca 2, Madrid, España, 28040
César Costa
Escuela Politécnica Nacional, Departamento de Física, Ladrón de Guevara E11-253, Ed. Ing. Civil Piso 1, Quito, Ecuador, 170525
Victor Guerrero
Escuela Politécnica Nacional, Departamento de Materiales, Isabela Católica, S/N, Quito, Ecuador, 170525
Silvia González
Universidad Técnica Particular de Loja, Departamento de Química y Ciencias Exactas, San Cayetano Alto, Loja, Ecuador, 11-01-608.
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Keywords

coordination complex
copper perchlorate
trithiocyanuric acid
DFT calculations

How to Cite

Synthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]. (2018). Universitas Scientiarum, 23(2), 241-266. https://doi.org/10.11144/Javeriana.SC23-2.scat
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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.

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