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Theoretical study of chloride complexes with hybrid macrocycles
dc.contributor.author | Silva, Éder Henrique Da | |
dc.contributor.author | Pereira Orenha, Renato | |
dc.contributor.author | Muñoz-Castro, Alvaro | |
dc.contributor.author | Finoto Caramori, Giovanni | |
dc.contributor.author | Cachoeira Colaço, Matheus | |
dc.contributor.author | Guerra Silva, Graziele Capatto | |
dc.contributor.author | Parreira, R. L.T. | |
dc.date.accessioned | 2021-01-22T04:02:33Z | |
dc.date.available | 2021-01-22T04:02:33Z | |
dc.date.issued | 2021-01-07 | |
dc.identifier | 10.1039/d0nj05234e | |
dc.identifier.issn | 11440546 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/8155 | |
dc.description.abstract | Anions show relevant roles in biological routes. The supramolecular chemistry investigates the chemical bonding between two or more molecules and/or ions. Herein, the nature of the bond between chloride anions and macrocycle receptors elaborated from (i) pyridines, (ii) pyrroles, (iii) borazines, (iv) triazines, and (v) 1,2,3-triazole rings are studied. The energy decomposition analysis (EDA) shows that the receptors that predominantly establish non-covalent interactions with the Cl-anions proportionate a preferable bond than the macrocycles that mostly form a covalent interaction with the Cl- anions. The substitution of pyridine by borazine rings in the macrocycles or the protonation of the receptors increases the interaction with the Cl- anions since there is an increase in the number of -BH or -NH groups available to establish hydrogen bonds with the Cl- anions. In addition, the pyridine → borazine substitution decreases the number of repulsive interactions. The substitution of pyrrole by 1,2,3-triazole rings does not relevantly favor the interaction with the Cl- anions. The substitution of pyridine by the triazine rings or the addition of electron-withdrawing groups (-OH, -F and -NO2) in the receptor structures increases the acidity of the cavity of the macrocycles and, therefore, favors the interaction with the Cl- anions. The addition of electron-donating groups (-NH2) to the receptor structure promotes the opposite effect. Accordingly, the present investigation brings relevant information for the design of new hybrid macrocycles with the potential for anionic recognition. | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Royal Society of Chemistry | es_ES |
dc.subject | Chlorine compounds | es_ES |
dc.subject | Hydrogen bonds | es_ES |
dc.subject | Pyridine | es_ES |
dc.subject | Supramolecular chemistry | es_ES |
dc.title | Theoretical study of chloride complexes with hybrid macrocycles | es_ES |
dc.type | Article | es_ES |