Monatshefte für Chemie - Chemical Monthly ( IF 1.7 ) Pub Date : 2021-08-07 , DOI: 10.1007/s00706-021-02818-3 Adão Marcos Ferreira Costa 1 , Thiago Soares Silva 1 , Laura Beatriz Camargo Oh 1 , Douglas Henrique Pereira 1
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Metal ions are the common pollutants in the aquatic environment, harmful to living organisms, non-biodegradable, and toxic even at low concentrations, thus, the present study aimed theoretically evaluate the potential for interaction of Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Pb2+, and Cr3+ metal ions potentially toxic with B12N12 nanocage. The location of the possible interaction sites was initially assessed by the Frontier Molecular Orbitals (FMOs), Molecular Electrostatic Potential, atomic charges NPA and the analysis allowed to predict the possible interaction sites. The results show that for ions with unpaired electrons in the valence shell, the interaction can occur on the boron atom or on the nitrogen atom. The interaction of the metal ions in the six-atom ring B–N–B–N–B–N is also possible, and site of interaction presented the longest bond lengths, > 3.2 Å. The calculations of the energies involved in the processes, binding energy (EBind), Gibbs and enthalpy proved that the interaction of the metal cations with the B12N12 nanocage is almost all spontaneously and follows the order: Zn2+ > Ni2+ > Cu2+ > Cr3+ > Co2+ > Fe2+ > Pb2+. The Quantum Theory of Atoms in Molecule (QTAIM) was used to determine the nature of the interaction between the metal ions and the nanocage showing that interactions are non-covalent or partially covalent. Finally, the results from NPA charge after the interaction showed that the direction of charge transfer is from metal ions to the nanocage.
Graphic abstract
中文翻译：
Fe2+、Co2+、Ni2+、Cu2+、Zn2+、Pb2+ 和 Cr3+ 金属离子在 B12N12 类富勒烯笼上的相互作用：理论研究
金属离子是水生环境中常见的污染物，对生物有害，不可生物降解，即使在低浓度下也有毒，因此，本研究旨在从理论上评估Fe 2+、Co 2+、Ni 2相互作用的可能性。+、Cu 2+、Zn 2+、Pb 2+和 Cr 3+金属离子与 B 12 N 12具有潜在毒性纳米笼。可能的相互作用位点的位置最初由前沿分子轨道 (FMO)、分子静电势、原子电荷 NPA 和允许预测可能的相互作用位点的分析进行评估。结果表明，对于价壳中具有不成对电子的离子，相互作用可以发生在硼原子或氮原子上。六原子环 B–N–B–N–B–N 中金属离子的相互作用也是可能的，相互作用位点的键长最长，> 3.2 Å。该过程涉及的能量、结合能（E Bind）、吉布斯和焓的计算证明金属阳离子与B 12 N 12纳米笼几乎都是自发的并遵循以下顺序：Zn 2+ > Ni 2+ > Cu 2+ > Cr 3+ > Co 2+ > Fe 2+ > Pb 2+。分子中原子的量子理论 (QTAIM) 用于确定金属离子与纳米笼之间相互作用的性质，表明相互作用是非共价或部分共价的。最后，相互作用后NPA电荷的结果表明电荷转移的方向是从金属离子到纳米笼。
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