Leila Maftoon-Azad

Background: Density functional theory determines the properties of an electron system using a functional in which the position of the electron depends on the density of the electron. This theory is the most common and popular method in condensed matter physics, computational physics and computational chemistry. Aim: Our main purpose in conducting this research is to take a deeper look at the bio-sorption of nickel by cinnamon extract with the help of computational chemistry and density functional theory. Methodology: Among different molecules in cinnamon, three types of cinnamon, eugenol and catechin were investigated. These molecules individually as well as combined with nickel ion were optimized. Changes in molecular geometry, atoms in molecules theory, natural bonded orbitals, and non-covalent interactions were studied. The adsorption energy, the type of bonds, the Gibbs free energy of the process, and the accumulation of charges were examined to get a perspective on the absorption process and its feasibility from a molecular point of view. Findings: At the molecular level, cinnamon extract has the ability to act as an adsorbent to remove nickel ions from water. The effect of nickel ion on the structural and electronic properties of cinnamon extract constituents was evaluated. The ion absorption with the three molecules was of a physical type, and the greatest tendency to absorb was related to the eugenol molecule. Conclusions: Among the different molecules in cinnamon, three types of cinnamaldehyde, eugenol and catechin were investigated. In all cases, the interaction was vander Waals and physical. Eugenol has the greatest tendency.