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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.)

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

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Author(s):
Ortolan, Alexandre O. [1] ; Oestrom, Ina [1] ; Caramori, Giovanni F. [1] ; Parreira, Renato L. T. [2] ; Munoz-Castro, Alvaro [3] ; Bickelhaupt, F. Matthias [4, 5, 6]
Total Authors: 6
Affiliation:
[1] Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
[2] Univ Franca, Nucleo Pesquisas Ciencias Exatas & Tecnol, BR-14404600 Franca, SP - Brazil
[3] Univ Autonoma Chile, Lab Quim Inorgan & Mat Mol, Llano Subercaceaux 2801, Santiago 8910060 - Chile
[4] Vrije Univ Amsterdam, Dept Theoret Chem, De Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
[5] Vrije Univ Amsterdam, ACMM, De Boelelaan 1083, NL-1081 HV Amsterdam - Netherlands
[6] Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen - Netherlands
Total Affiliations: 6
Document type: Journal article
Source: Organometallics; v. 37, n. 13, p. 2167-2176, JUL 9 2018.
Web of Science Citations: 7
Abstract

The physical nature of the noncovalent interactions involved in anion recognition was investigated in the context of metalated calix{[}4]arene hosts, employing Kohn-Sham molecular orbital (KS-MO) theory, in conjunction with a canonical energy decomposition analysis, at the dispersion-corrected DFT level of theory. Computed data evidence that the most stable host-guest bonding occurs in ruthenium complexed hosts, followed by technetium and molybdenum metalated macrocyclic receptors. Furthermore, the guest's stenc fit in the host scaffold is a selective and crucial criterion to the anion recognition. Our analyses reveal that coordinated charged metals provide a larger electrostatic stabilization to amon recognition, shifting the calixarenes cavity toward an electron deficient acidic character. I his study contributes to the design and development or new organometallic macrocyclic hosts with increased anion recognition specificity. (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