In this study, the adsorptive capacity of contaminant methylmercury (CH₃Hg⁺) in the matrices of graphitic carbon nitride (g-C₃N₄), cellulose xanthate (XC), and modified vanillin monomer (VN) was theoretically determined using ωB97X-D/6-31 + G(d,p)/LANL2DZ level. The location of possible interaction sites between the structures was verified using an molecular eletrostatic potential, frontier molecular orbital, and atomic charges, which indicated that for the g-C₃N₄ matrix, the CH₃Hg⁺ interacted preferentially at the center of the molecule. Conversely, for the XC and VN matrices, this interaction occurred in the -CS₂^- group and on the Schiff base, respectively. The reactivity indices indicated that the VN matrix demonstrates better interaction with CH₃Hg⁺. Among the evaluated interaction sites, the Schiff base was the most effective for the interaction with methylmercury with a ΔE_Bind value of −4.80 kJ mol⁻¹. Topological analyses showed that the XC-CH₃Hg¹ and XC-CH₃Hg² complexes and the interaction “b” for g-C₃N₄-CH₃Hg² interacted with a partially covalent character. The complexes g-C₃N₄-CH₃Hg¹, g-C₃N₄-CH₃Hg³, VN-CH₃Hg¹, and the interaction “a” of the complex g-C₃N₄-CH₃Hg² exhibited electrostatic characteristics. Finally, based on the theoretical results, it can be affirmed that the Schiff base is the best adsorption site for CH₃Hg⁺, evidencing that this study can support further experimental essays to remove contaminants from effluents.

在这项研究中，使用 ωB97X-D 从理论上测定了石墨氮化碳 (gC ₃ N ₄ )、黄原酸纤维素 (XC) 和改性香草醛单体 (VN)基质中污染物甲基汞 (CH ₃ Hg ⁺ ) 的吸附能力。 /6-31 + G(d,p)/LANL2DZ 级别。使用分子静电势、前沿分子轨道和原子电荷验证了结构之间可能的相互作用位点的位置，这表明对于gC ₃ N ₄基质，CH ₃ Hg ⁺优先在分子中心相互作用。相反，对于 XC 和 VN 矩阵，这种交互发生在 -CS ₂^-组和席夫基地，分别。反应性指数表明，VN 基质与 CH ₃ Hg ⁺有更好的相互作用。在评估的相互作用位点中，席夫碱对与甲基汞的相互作用最有效，ΔE _Bind值为 -4.80 kJ mol ^-1。拓扑分析表明XC-CH ₃ Hg ¹和XC-CH ₃ Hg ²配合物以及gC ₃ N ₄ -CH ₃ Hg ^{2的相互作用“} b ”具有部分共价特征。配合物 gC ₃N ₄ -CH ₃ Hg ¹、gC ₃ N ₄ -CH ₃ Hg ³、VN-CH ₃ Hg ¹和配合物gC ₃ N ₄ -CH ₃ Hg ²的相互作用“ a ”表现出静电特性。最后，基于理论结果，可以肯定席夫碱是CH ₃ Hg ⁺的最佳吸附位点，证明本研究可以支持进一步的实验论文以去除废水中的污染物。