| Texto completo | |
| Autor(es): |
Ferreira Costa, Adao Marcos
[1]
;
Silva, Thiago Soares
[1]
;
Camargo Oh, Laura Beatriz
[1]
;
Pereira, Douglas Henrique
[1]
Número total de Autores: 4
|
| Afiliação do(s) autor(es): | [1] Fed Univ Tocantins, Chem Collegiate, Campus Gurupi, Tocantins - Brazil
Número total de Afiliações: 1
|
| Tipo de documento: | Artigo Científico |
| Fonte: | MONATSHEFTE FUR CHEMIE; v. 152, n. 8 AUG 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
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 angstrom. The calculations of the energies involved in the processes, binding energy (E-Bind), 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. (AU) | |
| Processo FAPESP: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| Processo FAPESP: | 17/11485-6 - Desenvolvimentos computacionais e teóricos baseados em métodos ab initio e na Teoria do Funcional de Densidade |
| Beneficiário: | Rogério Custodio |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |