DFT/TDDFT Investigation on the Electronic Structure and Spectroscopic Properties of Cis-Dioxomolybdenum (VI) Complexes

In this contribution, two mononuclear molybdenum complexes with H 2 L tridentate (ONO) Schiff base ligand are characterized using computational techniques. Density functional theory (DFT) and its time extension (TD-DFT) calculations are performed to study the electronic structure in ground and excited state and to interpret the electronic absorption spectra in gas and aqueous phases. TDDFT calculations affirm that the LMCT charge transfer dominates for both complexes and a hypochromic effect on absorption properties is observed according to solvent substitution. All theoretical results compare nicely with available experimental data.