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Interaction of Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Pb2+, and Cr3+ metal ions on B12N12 fullerene-like cages: a theoretical study

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Abstract

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.

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Acknowledgements

The authors acknowledge the Center for Computational Engineering and Sciences (Financial support from FAPESP Fundação de Amparo à Pesquisa, Grant 2013/08293-7, and Grant 2017/11485-6) and the National Center for High Performance Processing (Centro Nacional de Processamento de Alto Desempenho—CENAPAD) in São Paulo for computational resources. The authors would also like to acknowledge funding from CAPES (Coordination of Improvement of Higher Education Personnel—Brazil, Funding Code 001 CAPES) and the PROPESQ/Federal University of Tocantins (Edital Nº29 /2020 para tradução de artigos científicios da Universidade Federal do Tocantins—PROPESQ/UFT).

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  1. Chemistry Collegiate, Federal University of Tocantins, Campus Gurupi, Tocantins, Brazil

    Adão Marcos Ferreira Costa, Thiago Soares Silva, Laura Beatriz Camargo Oh & Douglas Henrique Pereira

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  1. Adão Marcos Ferreira Costa
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Correspondence to Douglas Henrique Pereira.

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Costa, A.M.F., Silva, T.S., Oh, L.B.C. et al. Interaction of Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Pb2+, and Cr3+ metal ions on B12N12 fullerene-like cages: a theoretical study. Monatsh Chem 152, 915–922 (2021). https://doi.org/10.1007/s00706-021-02818-3

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