Computational Investigation of Interaction of Titanocene Dichloride Anti-Cancer Drug with Carbon Nanotube in the Presence of External Electric Field

Abstract

In this work, the interaction between titanocene dichloride, an anticancer drug, and carbon nanotube was studied at the B3LYP-D3/6-311G(d,p) level of theory. The external electric field effects on the total energy, dipole moment, electronic spatial extent (ESE), and the HOMO-LUMO gap of the Cp2TiCl2…nanotube molecule were studied. Also, the interaction energy values of the titanocene dichloride with carbon nanotube were calculated. We found good linear relationships between interaction energy, dipole moment, and ESE with external electric field strength.