Bihain Murielly Fernanda Ribeiro, Gomes Ellane Jacqueline Coelho Moreira, Dos Santos Pereira Anna Karla, Pereira Douglas Henrique
Department of Chemistry, Postgraduate Program in Chemistry, Federal University of Tocantins, Campus Gurupi-Badejós, P.O. Box 66, 77 402-970, Gurupi, Tocantins, Brazil.
Department of Chemistry, Technological Institute of Aviation, Praça Marechal Eduardo Gomes, 50, Vila das Acácias, São José dos Campos, SP, 12228-900, Brazil.
J Mol Model. 2025 Mar 18;31(4):123. doi: 10.1007/s00894-025-06339-2.
The mercury ion Hg, and its derivatives, organomercurials are high toxicity to humans due their ability to bioaccumulate. In view of these problems, studies of the interaction of these potentially toxic compounds with matrices allow verify if they can be detected, or help determine their adsorptive capacity. In this context, the work aims to theoretically evaluate the interaction between the BO matrix and the potentially toxic compounds Hg, CHHg, CHCHHg, and CHHg. The binding energy values showed that the interaction occurs effectively; being spontaneous and exothermic for all the interactions evaluated. The structural properties demonstrate that mercury interacts with the oxygen atoms of the BO matrix, with bond lengths ranging from 2.365 to 3.777 Å and that all organomercurials form hydrogen bonds. The topological parameters of quantum theory of atoms in molecules (QTAIM) categorized the nature of the interactions in electrostatic for HgO. The non-covalent interaction analyses presented a bluish color, between Hg and matrix oxygen indicating a strong attraction interaction and Van der Waals interactions ( green color) for the interaction of the organic group and BO. Thus, it can be confirmed that the study showed that the BO matrix is efficient for the interactions, enabling future experimental studies of the application of this matrix in adsorptive processes or for molecular filters.
All calculations of density functional theory were performed using the program Gaussian 16 and the structures of BO matrix, Hg, CHHg, CHCHHg, and CHHg were generated using the GaussView program. The optimization and vibrational frequency calculations were performed using the functional ωB97XD and 6-31G(d,p) basis set for the H, B, C, and O atoms, while for the Hg atom the basis set used was CEP-31G with compact effective pseudopotential. All analyses were conducted at this level of theory. The quantum theory of atoms in molecules analysis were performed using AIMALL software. Non-covalent interaction calculations were carried out using Multiwfn software, and the structures were visualized using the visual molecular dynamics program.
汞离子Hg及其衍生物有机汞化合物具有生物累积性，对人类具有高毒性。鉴于这些问题，研究这些潜在有毒化合物与基质的相互作用有助于验证它们是否能够被检测到，或有助于确定它们的吸附能力。在此背景下，本研究旨在从理论上评估BO基质与潜在有毒化合物Hg、CHHg、CHCHHg和CHHg之间的相互作用。结合能值表明相互作用有效发生；对于所有评估的相互作用都是自发且放热的。结构性质表明汞与BO基质的氧原子相互作用，键长范围为2.365至3.777 Å，并且所有有机汞化合物都形成氢键。分子中的原子量子理论（QTAIM）的拓扑参数将HgO相互作用的性质归类为静电相互作用。非共价相互作用分析显示，Hg与基质氧之间呈现蓝色，表明存在强吸引相互作用，而有机基团与BO的相互作用呈现范德华相互作用（绿色）。因此，可以确认该研究表明BO基质对于这些相互作用是有效的，这为未来关于该基质在吸附过程或分子过滤器中的应用的实验研究提供了可能。
所有密度泛函理论计算均使用Gaussian 16程序进行，BO基质、Hg、CHHg、CHCHHg和CHHg的结构使用GaussView程序生成。优化和振动频率计算使用ωB97XD泛函和针对H、B、C和O原子的6-31G(d,p)基组，而对于Hg原子，使用的基组是带有紧凑有效赝势的CEP-31G。所有分析均在此理论水平上进行。分子中的原子量子理论分析使用AIMALL软件进行。非共价相互作用计算使用Multiwfn软件进行，结构使用可视化分子动力学程序进行可视化。
