Volume 1, Issue 3, 2022, Pages 1 - 4

Author(s) : Afsaneh Najafi* ¹

Abstract :
In this computational study, density functional theory with Gaussian 16 software was used to investigate the process of adsorption of the cis-Pt complex by Boron nitride (B24N24) nanostructures. Therefore, first, all structures were optimized by M06-2X method with two different base sets of Def2tzvp and also 6-31g (d) / LanL2DZ (base set LanL2DZ only for Pt atom). Then the amount of superposition error for the adsorbed cis-Pt complex on the Boron nitride nanostructure was measured and all electronic energies were modified. Our results show that the process of binding chlorine of cis-Pt complex to the Boron atom of the Boron nitride nanostructure is exothermic and also the adsorption type is physical because, at both computational levels, the adsorption energy of the process is less than 10 kcal.mol-1.

Keywords :
Cisplatin, Fullerene, Chemical Interaction