Abstract
In this work, we investigate the interaction(adsorption) between cellulose acetate (CA) and three kinds of trace elements (Zn2+, Ag+, and Cu2+) via the DFT. Several parameters have been found after the structure optimization, such as molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), reactivity indexes in addition to the parameters of QTAIM analysis, and the noncovalent interaction (NCI) method with the Multiwfn program. The results of FMOs and MEPs show that the CA has a cite of interaction in the oxygen atom, and the interactions of all complexes occur spontaneously (free energies ΔG<0). Moreover, QTAIM analysis and NCI revealed that the interactions are non-covalent for CA-Ag+and CA-Cu2+ and partially covalent for CA-Zn2+with the apparition of an Hbond for CA-Zn2+and CA-Ag+ and a steric effect for CA-Cu2+. The DFT study has also shown that tetra-coordinated geometry was occurred spontaneously and assigned for Zn2+, Ag+, and Cu2+complexes and di-coordination for Ag+complexes which indicate that the CA polymer can be exploited as a carrier of these ions for pharmaceutical applications.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
