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Molecular simulation analyses of baicalin and its vanadium complexes were done at B3LYP/6-31+G(d) and B3LYP/ANL2DZ levels, respectively. The conformer analyses were performed for baicalin and the most stable one is determined at OPLS3e method by using Maestro 11.9 program. Structural and spectral analyses of the baicalin – vanadium complex is performed in gas phase and water. Potential energy distribution (PED) analyses were done to evaluate the infrared (IR) spectra. 1H- and 13C-NMR spectra of V (IV) complex are analyzed. Finally, biological reactivity of related compounds is compared with that of cisplatin by using quantum chemical descriptors (QCD). Antioxidant properties of related structures are compared with each other by using same QCDs. According to QCD rankings, antioxidant activity of baicalin is increased with the complexing of studied ligand.

Structural, Spectral, Biological and Antioxidant Analyses of Baicalin and Its Vanadium Complexes: A DFT Study