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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.)

In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host

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Author(s):
Ostrom, Ina [1] ; Ortolan, Alexandre O. [1] ; Caramori, Giovanni F. [1] ; Mascal, Mark [2] ; Munoz-Castro, Alvaro [3] ; Parreira, Renato L. T. [4]
Total Authors: 6
Affiliation:
[1] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
[2] Univ Calif Davis, Dept Chem, 1 Shields Ave, Davis, CA 95616 - USA
[3] Univ Autonoma Chile, Fac Ingn, Lab Quim Inorgan & Mat Mol, Llano Subercaseaux 2801, Santiago - Chile
[4] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, BR-14404600 Franca, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: ChemPhysChem; v. 21, n. 17 AUG 2020.
Web of Science Citations: 0
Abstract

Molecular recognition is the key driver in the formation of supramolecular complexes, enabling the selective encapsulation of specific guests. Here, we explore the delicate balance between different energetic terms in the formation of an efficient host for fluoride anions based on a cylindrophane structure, which can be achieved by the incorporation of ligand sites into a cyanuric acid based cyclophane framework, resulting a close proximity between the ammonium hydrogens and the anion. This study describes the character and contribution of different energetic and repulsive terms that favor the efficient inclusion of fluoride. Our findings are useful for further rational design and synthesis of efficient and highly selective fluoride hosts, which have been generally less well described than complexing agents for other halides. (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