Theoretical Study of a New Diarylic Ligand for M2+ Cations Detection

Carla M. Ormachea, Cristián A. Ferretti, Pablo Noriega, Leandro Gutierrez, Pedro M. E. Mancini, María N. Kneeteman
2018 Proceedings (MDPI)  
A novel byphenyl hydrazone ligand developed as a chemosensor for the detection of Cu2+ was studied using a theoretical analysis based on the density functional theory (DFT) and time-dependent DFT (TD-DFT). The geometries of the ligand (L) and the Cu2+-ligand complex were optimized at the CAM-B3LYP/631+G(d,p) level of theory in dimethyl sulfoxide, using the conductor-like polarizable continuum model. The adsorption spectra of these molecular systems were analyzed and compared with the
more » ... with the experimental data. Theoretical study of the structural, electronics and optical properties allowed us to understand the chemical changes that the ligand undergoes in the complexation process with the Cu+2 ion.
doi:10.3390/ecsoc-22-05671 fatcat:j3weqqxpxrecjmg6alwfncmcs4