Understanding the interactions between anticancer active molecules Cp2TiCl2 and Cp2VCl2 and E@Al12 (E = C, Si) clusters using density functional theory calculations

Abstract

This work investigated the interaction between E@Al12 (E = C, Si) clusters and titanocene dichloride (TDC) and vanadocene dichloride (VDC) anticancer drugs using BP86. Corrected interaction energy values of the complexes were computed. Interaction effect on the frontier orbital energy values of the pure nano-cluster and drugs were illustrated. Also, electrophilicity-based charge transfer (ECT) was indicated charge flow from anticancer drug to nano-cluster. Cl⋅⋅⋅Al weak non-covalent interactions in the studied systems were explored with Independent gradient model analysis based on Hirshfeld partition of molecular density (IGMH) and Non-covalent interaction (NCI). QTAIM analysis was considered to exploring of bond critical point of Al…Cl.