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

CARLA M. ORMACHEA; ALBERTO J. MARCHI; PABLO NORIEGA; MARÍA N. KNEETEMAN; CRISTIÁN A. FERRETTI; PEDRO M.E. MANCINI

Proceedings

MDPI

Lugar: Basel; Año: 2019 vol. 9 p. 45 - 48

A novel diarylic ligand developed as chemosensor for the detection of M2+ was studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Geometries of the free-ligand and M2+-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 molecules were analyzed and compared with experimental data. The in Theoretical study of structural, electronics and optical properties for these compounds allowed to understand the chemical changes that occurred in the ligand in the complexation process with the M2+ ion.