| Texto completo | |
| Autor(es): |
Orenha, Renato P.
;
Andrade, Ana L. O.
;
Rocha, Renato G.
;
Munoz-Castro, Alvaro
;
Santos, Thiago F.
;
Piotrowski, MauricioJ.
;
Caramori, Giovanni F.
;
Parreira, Renato L. T.
Número total de Autores: 8
|
| Tipo de documento: | Artigo Científico |
| Fonte: | ACS OMEGA; v. N/A, p. 9-pg., 2025-04-16. |
| Resumo | |
Ions play a crucial role in the production of important materials and are associated with various health and environmental issues. Noncovalent interactions serve as fundamental tools for controlling the availability of cations and/or anions. Herein, we investigate the ability of two conformations of the 2,6-bis(1,2,3-triazol-4-yl)pyridine molecule to recognize cations (1), such as Li+, Na+, or K+, and anions (2), including F-, Cl-, or Br-. EDA-NOCV analysis demonstrates that the conformers preferentially recognize ions based on the size of the cations (K+ -> Na+ -> Li+) and anions (Br- -> Cl- -> F-). The preferential interaction with smaller cations (and anions) arises from the more attractive electrostatic and orbital interactions (N<middle dot><middle dot><middle dot>.cation and C-H<middle dot><middle dot><middle dot>.anion bonds). The presence of electron-donor groups (-NH2) in the first conformer (1) enhances cation recognition through stronger electrostatic N<middle dot><middle dot><middle dot>.cation interactions. Conversely, the presence of electron-acceptor groups (-NO2) in the second conformer (2) facilitates anion recognition via more favorable electrostatic, orbital, and dispersion C-H<middle dot><middle dot><middle dot>.anion interactions. Cation recognition is found to be more favorable in the first conformer than anion recognition in the second due to more attractive electrostatic energy and/or less Pauli repulsive energy associated with (O or primarily N)<middle dot><middle dot><middle dot>.cation interactions in 1 <middle dot><middle dot><middle dot>.cations compared to (N or mainly C)-H<middle dot><middle dot><middle dot>.anion bonds in 2 <middle dot><middle dot><middle dot>.anions. These findings provide significant insights into the mechanisms of cation and/or anion recognition through different conformations using the same base structure and can inform the design of molecules with enhanced functionalities. (AU) | |
| Processo FAPESP: | 11/07623-8 - Utilização de métodos mecânicos-quânticos para estudo das ligações e interações químicas em sistemas auto-organizados com aplicação em catálise, química medicinal, eletrocromismo, armazenamento e conversão de energia |
| Beneficiário: | Renato Luis Tame Parreira |
| Modalidade de apoio: | Auxílio à Pesquisa - Jovens Pesquisadores |
| Processo FAPESP: | 24/11041-4 - Estudo Computacional da Liberação de Nutrientes através de Micro e Nanogéis Inteligentes para fins Agrícolas |
| Beneficiário: | Renato Pereira Orenha |
| Modalidade de apoio: | Bolsas no Brasil - Programa Fixação de Jovens Doutores |