THEORETICAL STUDY OF THE BONDING BETWEEN ALGINATE AND GRAPHENE OXIDE THROUGH THE INTERACTION OF ITS CARBOXYLIC GROUPS WITH THE DIVALENT METALS Cu2+, Co2+, Zn2+, AND Mn2+

The alginate-graphene oxide mixture has been extensively studied due to its capacity adsorb heavy metals, presenting higher structural and thermal stability than alginate. These properties adsorption would be related the presence of functional groups present in hydrocarbon chain alginate graphene oxide, such as carboxylic, hydroxyl, ketone, epoxy groups; study, interaction transition cations their divalent states Cu2+, Co2+, Zn2+ Mn2+, which act bridges when interacting with carboxylic was studied. Theoretical calculations based on density theory (DFT) were used for this purpose. For this, lowest energy geometries determined at B3LYP level through effective central potential (ECP) LanL2DZ bases. chemical nature interactions under study using natural bond orbitals (NBO) method, topological analysis electronic location function (ELF), quantum atoms molecules (QTAIM). results showed that between metals are coordinated type a high electrostatic component, varies according metal, where binding strength stability, degree delocalization, follows; ALG-Cu-GO > ALG-Co-GO ALG-Mn-GO ALG-Zn-GO. correlate available information, concerning mixture, those metallic species. Furthermore, could influence morphology beads.