DFT Study About Adsorption of a C14 Carbon Ring on An Organochlorinated DDE Compound| Biomed Grid

DFT study about adsorption of one C14 carbon ring molecule on an organochlorinated DDE (Dichlorodiphenyldichloroethylene) compound has been developed by taking DDE as a metabolite of DDT (Dichlorodiphenyltrichloroethane) pesticide, which has had negative environmental effects causing diseases in living beings (including human beings), so it is necessary to analyze alternative models allowing to remove this pollutant in order to minimize its effect. Molecular modeling is a computational alternative that will allow geometry optimization of DDE and calculation of its reactivity properties, for which DMol3 of Materials Studio is used. The latter uses Density Functional Theory (DFT) methodology based on GGA/ PW91 functional, spin non restricted; at the level of self-consistent field electron (SFC), with DND basis, and valence atomic basis 6-31G*. The properties of reactivity such as chemical potential, electronegativity, hardness and chemical softness and Fukui indexes yielded data that will allow molecular interactions between C14 carbon rings and DDE to help its adsorption and thus minimize the damage caused by this organochlorine compound. Taking C14 carbon ring as activated carbon structure, and adsorbing it on DDE molecule, it is observed that placing such structures in a certain orientation where HOMO and LUMO of both DDE and carbon complement each other to achieve adsorption, because of the reactivity study in DFT