Quantum chemical investigation on the structural and electronic properties of zinc-salphen complex: DFT and QTAIM analysis

► B3LYP and M06 functionals can well reproduce X-ray structure of Zn-salphen complex. ► Using aromatic solvents is more favorable thermodynamically based on PCM calculation. ► Calculation of QTAIM charges to evaluate charge transfer through the complexation. ► We characterize the interatomic interactions in Zn-salphen complex via QTAIM analysis.