Complex formation of titanocene dichloride anticancer and Al12N12 nano-cluster: A quantum chemical investigation of solvent, temperature and pressure effects

This study investigated the interaction between Al12N12 nano-cluster and titanocene dichloride anticancer drug complex using B3P86 functional in gas and solution phases. Non-covalent interaction (NCI) analysis of this complex was employed for illustration of the Cl⋯Al weak non-covalent interaction. The self-consistent reaction field theory (SCRF) based on the Polarizable Continuum Model (PCM) was applied for testing the solvent effects. The solvent effect on the interaction energy, dipole moment, frontier orbital energy, and global reactivity parameters was examined as well. The changes in the dipole moment, polarizability and electronic spatial extent (ESE) with solvent polarity were analyzed by applying different solvent polarity parameters based on Lippert-Mataga, Bakhshiev and Bilot-Kawski models. In addition, temperature and pressure effects on the thermodynamic parameters of this interaction were illustrated.