Open AccessComputational Investigation of Interaction of Titanocene Dichloride Anti-Cancer Drug with Carbon Nanotube in the Presence of External Electric Field
Author(s) -
Reza Ghiasi,
Maryam Vasfi Sofiyani,
Rashin Emami
Publication year - 2021
Publication title -
biointerface research in applied chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.216
H-Index - 11
ISSN - 2069-5837
DOI - 10.33263/briac114.1245412461
Subject(s) - dipole , carbon nanotube , nanotube , electric field , electric dipole moment , moment (physics) , computational chemistry , interaction energy , materials science , field (mathematics) , nanotechnology , molecule , chemistry , organic chemistry , physics , classical mechanics , quantum mechanics , mathematics , pure mathematics
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.