Polymers, Год журнала: 2025, Номер 17(4), С. 487 - 487

Опубликована: Фев. 13, 2025

The compound triclosan (TCS) is widely found in personal hygiene products, and when present effluents, it can cause problems to human health, such as endocrine disruption, intestinal problems, liver tumors. A sustainable alternative for the removal of TCS use adsorbent biopolymers, which are low-cost, renewable, biodegradable. One most used biopolymers chitosan (CHT), has excellent adsorptive properties due its functional groups. In this context, work evaluated, through computational simulations, interaction molecule with CHT. frontier molecular orbitals electrostatic potential show that different forms interactions occur, thus, five complexes were shown be stable after optimization interactions. bond lengths ranged from 1.839 Å 3.606 formed mainly by hydrogen bonds H...Cl binding energy (∆EBind) allowed us infer adsorption occurred, ∆EBind < 0, values -4.14 kcal mol-1 -17.74 mol-1. thermodynamic demonstrated process was exothermic two spontaneous: TCS...CHTiii ΔG= -3.14 TCS...CHTiv -2.82 topological parameters revealed almost all between CHT electrostatic, non-covalent analysis confirmed presence van der Waals complexes. Thus, study showed efficient treatment effluents containing emerging contaminant triclosan.

Язык: Английский