Quantum Chemical Study of Interaction between Titanocene Dichloride Anticancer Drug and Al12N12 Nano-Cluster

Abstract

In this study, we have investigated the interaction between Al12N12 nano-cluster and titanocene dichloride anticancer drug complex using B3P86 functional. Two interactions modes between Al12N12 nano-cluster and titanocene dichloride complex (TiCl2Cp2, Cp = η5-(C5H5)2) have been studied. The bonding interaction between the Al12N12 nano-cluster and anticancer drug has been examined through energy decomposition analysis (EDA). In addition, Shubin Liu’s energy decomposition analysis (EDA-SBL) has been used to study the source of energy different between various isomers of Al12N12···cp2TiCl2 complex. Charge transfer between fragments have been illustrated with electrophilicity-based charge transfer (ECT). The related molecular properties to the biological activity of these drug precursor molecules have been studied (octanol–water partition coefficient (log P), molecular volume (Vm)). The quantum theory of atoms in molecules (QTAIM) analysis has been applied to assess the Al–Cl bonds within the Al12N12···cp2TiCl2 complexes.