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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The anionic recognition mechanism based on polyol and boronic acid receptors

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Author(s):
Orenha, Renato Pereira [1] ; Cintra, Claudia Haber [1] ; Peixoto, Leticia Bermudes [1] ; da Silva, Eder Henrique [1] ; Caramori, Giovanni Finoto [2] ; Ortolan, Alexandre Osmar [2] ; Piotrowski, Mauricio Jeomar [3] ; Tame Parreira, Renato Luis [1]
Total Authors: 8
Affiliation:
[1] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, Franca, SP - Brazil
[2] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
[3] Univ Fed Pelotas, Dept Phys, POB 354, BR-96010900 Pelotas, RS - Brazil
Total Affiliations: 3
Document type: Journal article
Source: NEW JOURNAL OF CHEMISTRY; v. 44, n. 14, p. 5564-5571, APR 14 2020.
Web of Science Citations: 0
Abstract

Anion selective recognition plays pivotal roles in the environmental field. The polyol and boronic acid receptor classes are investigated here to recognize the chloride (Cl-); fluoride (F-); dihydrogen phosphate (H2PO4-); acetate (AcO-); bromide (Br-); and hydrogen sulfate (HSO4-) anions. Energy Decomposition Analysis (EDA) shows that the anion-receptor interactions are predominantly electrostatic. Interestingly, the increase of the number of -CF3 groups or of the carbonic chain in the polyol structure favors Cl- recognition. The polyol-Cl- interactions are more attractive than the boronic acid-Cl- bond. Boronic acid recognizes F- and H2PO4- with the most attractive energies. The Quantum Theory of Atoms in Molecules (QTAIM) method elucidated that the recognition of AcO-, Cl-, Br-, and HSO4- by the receptors is maintained through hydrogen bonds, while the recognition of F- and H2PO4- by boronic acid involves BMIDLINE HORIZONTAL ELLIPSISF- and BMIDLINE HORIZONTAL ELLIPSISO--P bonds, respectively, showing a larger covalent character compared to other boronic acid-anion bonds, but with a primarily electrostatic nature. (AU)

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
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