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Article

Fluorination Effects in XPhos Gold(I) Fluorothiolates

1
Facultad de Química, Universidad Nacional Autónoma de México, Circuito Escolar, Ciudad Universitaria, Coyoacán C.P. 04510, Ciudad de México, Mexico
2
Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Coyoacán C.P. 04510, Ciudad de México, Mexico
*
Authors to whom correspondence should be addressed.
Academic Editors: Laura Rodríguez and João Carlos Lima
Inorganics 2021, 9(2), 14; https://doi.org/10.3390/inorganics9020014
Received: 18 January 2021 / Revised: 26 January 2021 / Accepted: 27 January 2021 / Published: 2 February 2021
(This article belongs to the Special Issue Gold Complexes)
Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of tools that are convenient to characterize in detail the non-covalent landscape of the systems. Herein, we show the molecular and supramolecular diversity caused by the changes in the fluorination pattern in a family of new XPhos goldfluorothiolate derivatives. Furthermore, we studied the supramolecular interactions around the Au centers using quantum chemical topology tools, in particular the quantum theory of atoms in molecules (QTAIM) and the non-covalent interaction index. Our results give detailed insights into the fluorination effects on the strength of intramolecular and intermolecular interactions in these systems. We have also used QTAIM delocalization indexes to define a novel hapticity indicator. Finally, we assessed the trans influence of the fluorothiolates on the phosphine in terms of the change in the δ 31P-NMR. These results show the feasibility of the use of fluorination in the modulation of the electronic properties of Buchwald phosphine gold(I) compounds, and thereby its potential catalytic activity. View Full-Text
Keywords: gold complexes; non-covalent interactions; fluorinated thiolates; Buchwald ligands; QTAIM gold complexes; non-covalent interactions; fluorinated thiolates; Buchwald ligands; QTAIM
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MDPI and ACS Style

Moreno-Alcántar, G.; Díaz-Rosas, C.; Fernández-Alarcón, A.; Turcio-García, L.; Flores-Álamo, M.; Rocha-Rinza, T.; Torrens, H. Fluorination Effects in XPhos Gold(I) Fluorothiolates. Inorganics 2021, 9, 14. https://doi.org/10.3390/inorganics9020014

AMA Style

Moreno-Alcántar G, Díaz-Rosas C, Fernández-Alarcón A, Turcio-García L, Flores-Álamo M, Rocha-Rinza T, Torrens H. Fluorination Effects in XPhos Gold(I) Fluorothiolates. Inorganics. 2021; 9(2):14. https://doi.org/10.3390/inorganics9020014

Chicago/Turabian Style

Moreno-Alcántar, Guillermo, Cristian Díaz-Rosas, Alberto Fernández-Alarcón, Luis Turcio-García, Marcos Flores-Álamo, Tomás Rocha-Rinza, and Hugo Torrens. 2021. "Fluorination Effects in XPhos Gold(I) Fluorothiolates" Inorganics 9, no. 2: 14. https://doi.org/10.3390/inorganics9020014

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