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

Ximena Jaramillo-Fierro, César Zambrano, Francisco Fernández, Regino Saez-Puche, Cesar Costa, Víctor Guerrero, Silvia González

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

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-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 R and AIMAII R 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.

Translated title of the contributionSíntesis, caracterización y cálculos teóricos del complejo Cu(I) de ácido cianúrico [Cu(ttc)3]
Original languageEnglish
Pages (from-to)241-266
Number of pages26
JournalUniversitas Scientiarum
Volume23
Issue number2
DOIs
StatePublished - 2018

Keywords

  • Complejo de coordinación
  • Complexo de coordenação
  • Coordinationcomplex
  • Copperperchlorate
  • Cálculos DFT
  • Cálculos DFT
  • DFT calculations
  • Perclorato de cobre
  • Perclorato de cobre
  • Trithiocyanuricacid
  • ácido cianúrico
  • ácido cianúrico

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