Oriented external electric field effect on the adsorption of vanadocene dichloride (VDC) anticancer drug on C@Al12 cluster

This work examined the oriented external electric field (OEEF) along x, y, and z-axes in the interaction between vanadocene dichloride (VDC) anticancer drug and C@Al12 cluster. OEEF effect on the electronic energy and interaction energy values was studied. These results indicated weaker adsorption in VDC…C@Al12 complex in the presence of OEEF along the z-axis than x, and y-axes. Variations of polarity and frontier orbital energy values of the molecule with strength of OEEF were reported. Greater polarity was found with higher OEEF strength. The most contribution in the SOMO and LUMO of the VDC…C@Al12 complex were belonged to C@Al12 and VDC moieties, respectively. Also, dependencies of reactivity parameters on OEEF strength were provided. Cl×××Al interactions were illustrated with electron localization function (ELF) and charge displacement curves (CDC) results.