Theoretical study of encapsulation of dacarbazine nanoparticles loaded on a biodegradable boron nitride nanotube substrate

The present study is an applied-developmental study that investigates the increase in efficiency and improvement of the properties of single-walled boron nitride nanotubes (6,6) as nanocarriers for dacarbazine. In this research, the loading of dacarbazine on boron nitride nanotube (6,6) was investigated theoretically and the electron delocalization effects, electrostatic interaction, steric repulsion effects on the structural, electronic properties, and reactivity of dacarbazine on the boron nitride nanotube substrate were studied using quantum mechanical calculations of DFT (Density Functional Theory) evaluated at the B3LYP/6-31G* level of theory. The molecular orbitals distribution was investigated to understand changes in the electronic structures, adsorption energies (Ead), and electrical conductivity during the adsorption process. Frequency calculations were performed to determine the thermodynamic functions and vibrational frequencies in the gas phase. NBO (Natural Bond Orbital analysis) analysis was used to calculate the electronic transition effects as well as electrostatic interactions and other properties of the studied systems. The role of structural parameters, electron transfers, donor-acceptor orbital energies, orbital populations, and NBO charges on the boron nitride nanotube in interaction with dacarbazine were discussed. To determine the electrical conductivity and chemical properties of boron nitride nanotubes reacting by dacarbazine, electron energies, the dipolar moment was calculated and investigated.