Water contamination is caused by numerous environmental pollutants from human and natural actions. In the
current work, we created a novel cellulosic derivative with high chelating efficiency for metal ions. The polymer
is designed to have an aryl pendant group with amino and mercapto functionalities at positions 1 and 2 (Cell-
OMA). Cellulose extracted from the waste of the olive industry was used in this study, it was oxidized with
sodium periodate to create dialdehyde functionality, then converted to Schiff base by reacting it with 2-mercaptoaniline,
which was reduced with sodium borohydride to generate the target polymer. The Cell-OMA structure
and thermal stability were confirmed by FT-IR and DSC analysis, respectively. Cell-OMA quantitatively removed
mercury, and more than twenty metal ions were present in a real sample of wastewater. The maximum experimental
Qe values for Hg(II) removal by Cell-OMA was about 75.5 mg/g. The regeneration cycles showed good
reproducibility of Cell-OMA. Thermodynamic studies showed spontaneous adsorption of Hg(II) by Cell-OMA at
room temperature. The equilibrium isotherms study revealed a fit to the Langmuir model. DFT calculations were
conducted to enable QTAIM analysis, unveiling moderate to strong interaction between Hg(II) and Cell-OMA
binding sites. Utilizing NCI plots and RDG versus sign(λ)ρ plots robustly validated the strong adsorption interaction,
thereby yielding significant insights into molecular interactions. The natural based origin and adsorption
efficiency of Cell-OMA in addition to simple synthetic methods make it feasible for commercial use as a chelating
material for various toxic metal ions.

Title

Journal of Molecular Structure

Publisher

Elsvier

Publisher Country

Netherlands

Indexing

Scopus

Impact Factor

8.5

Publication Type

Both (Printed and Online)

Volume

1326

Year

2025

Pages

141099