Open AccessSynthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]
Author(s) -
Ximena Jaramillo-Fierro,
Cesar H. Zambrano,
Francisco García Fernández,
Regino Saenz-Puche,
César Costa Vera,
V.H. Guerrero,
Silvia González
Publication year - 2018
Publication title -
universitas scientiarum
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.207
H-Index - 10
eISSN - 2027-1352
pISSN - 0122-7483
DOI - 10.11144/javeriana.sc23-2.scat
Subject(s) - molecular orbital , homo/lumo , chemistry , fourier transform infrared spectroscopy , time dependent density functional theory , spectroscopy , perchlorate , density functional theory , ultraviolet visible spectroscopy , infrared spectroscopy , analytical chemistry (journal) , molecule , ion , computational chemistry , organic chemistry , physics , quantum mechanics
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.