DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B <sub>12</sub> N <sub>12</sub> nanocluster
Ebrahim Balali, S. Sandi, Masoome Sheikhi, Siyamak Shаhаb, Sadegh Kaviani
Abstract
The adsorption of the Zejula drug on the surface of B 12 N 12 nanocluster has studied using DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311 + + G(d,p) level of theory in the solvent water. The adsorption of the Zejula from N13 atom on the B 12 N 12 leads to the higher electrical conductivity due to the low Eg rather. The change of D M also displays a charge transfer between Zejula and nanocluster. The UV absorption and IR spectra were calculated. The adsorption of Zejula drug over B 12 N 12 nanocluster in the complexes Zejula/B 12 N 12 can be considered as a bathochromic shift. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds confirming the electrostatic and partial covalent character. The values of LOL and ELF confirm that the interactions are dominated by electrostatic interaction contributions. The calculated data reveal the B 12 N 12 nanocluster can be appropriate as a biomedical system for the delivery of Zejula drug.