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 contribution | Síntesis, caracterización y cálculos teóricos del complejo Cu(I) de ácido cianúrico [Cu(ttc)3] |
|---|---|
| Original language | English |
| Pages (from-to) | 241-266 |
| Number of pages | 26 |
| Journal | Universitas Scientiarum |
| Volume | 23 |
| Issue number | 2 |
| DOIs | |
| State | Published - 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