الخلاصة

Electronic structure of vanadium tetrachloride di-hydroxyl metal complex is relax by using SDD-B3LYP/DFT method. The structural parameters and stretching frequencies were calculated for the complex. The excitation energy of the complex was obtained by using the TD-DFT/B3LYP method with SDD basis sets. Frontier orbitals (EHOMO and ELUMO), LUMO-HOMO energy gap, global hardness and softness were calculated to predict the activity of the complex. From the calculations of the quantum chemical parameters, vanadium tetrachloride di-hydroxyl metal complex has small energy gap with high activity to interact with enzymes.