Studying physicochemical characteristics of Flutamide adsorption on the Zn doped SWCNT (5,5), using DFT and MO calculations

Abstract

In this study, the adsorption of Flutamide (FLT) anticancer drug on the Zn doped single-walled carbon nanotube (5, 5) (SWCNT-Zn (5, 5)) has been investigated. This study has been examined in the gaseous phase and also in water and ethanol solvents phases, in the basis and excited states, using density functional theory (DFT) and molecular orbitals (MO) calculation methods. DFT calculations were performed at B3LYP quantum chemical level and at 6-311G (d, p) basis orbital set. In the first step, the structure of FLT was optimized at B3LYP/6-311G (d,p) theoretical level. The obtained results clearly demonstrate the energy stability of the optimized geometries and obviously show that the nature of Flutamide adsorption energy on the surface of SWCNT is in the range of the physisorption. Afterwards, the various structures of SWCNT (5, 5) and the adsorption of FLT on the outer surface of SWCNT (5, 5) was investigated using DFT method. The energies of FLT, SWCNT (5, 5), Zn doped SWCNT (5, 5), the energies of HOMO and LUMO orbitals, gap energy and dipole moments have been calculated using DFT and MO methods.

Effective Removal of the Direct Black-38 Dye from Wastewater Using a New Silica-Modified Resin: Equilibrium and Thermodynamics Modeling Studies

“…Thus, keeping in view the toxicity of dyes, different techniques have been developed; however, adsorption remains to be the more effective method as compared to others . Adsorption is a very simple and cheaper method that is based upon a very basic principle where a particular species, which may either be a negative or positive ion or a neutral molecule, binds to a solid surface, which also has particular functionalities and binding sites. , Therefore, different adsorbents such as silica-based polymers, activated carbon, peat, chitin, and many other commercially available adsorbent were used previously by many researchers throughout the world. − Mostly, the adsorbents used have less selectivity and sensitivity and/or are not regenerable. In the adsorption process, the adsorbent should be selective and sensitive and have the ability to be regenerated again and again. ,− …”