| Full text | |
| Author(s): |
Silva, Eder Henrique da
[1]
;
Orenha, Renato Pereira
[1]
;
Munoz-Castro, Alvaro
[2]
;
Caramori, Giovanni Finoto
[3]
;
Colaco, Matheus Cachoeira
[3]
;
Silva, Graziele Capatto Guerra
[1]
;
Parreira, Renato Luis Tame
[1]
Total Authors: 7
|
| Affiliation: | [1] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, BR-14404600 Franca, SP - Brazil
[2] Univ Autonoma Chile, Fac Ingn, Lab Quim Inorgan & Mat Mol, Llano Subercaceaux 2801, Santiago - Chile
[3] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | NEW JOURNAL OF CHEMISTRY; v. 45, n. 1, p. 463-470, JAN 7 2021. |
| Web of Science Citations: | 0 |
| 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. (AU) | |
| FAPESP's process: | 19/00543-0 - How modulate the Ruthenium-NO chemical bond from ligands of different nature? |
| Grantee: | Graziele Cappato Guerra Silva |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |
| FAPESP's process: | 17/24856-2 - The Mechanism of the Substitution Reaction of the Ligand Nitrosyl by Aqua in Ruthenium Coordination Compounds |
| Grantee: | Renato Pereira Orenha |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 11/07623-8 - The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion |
| Grantee: | Renato Luis Tame Parreira |
| Support Opportunities: | Research Grants - Young Investigators Grants |