Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

Guillermo Moreno-Alcántar; Luis Turcio-García; José M Guevara-Vela; Eduardo Romero-Montalvo; Tomás Rocha-Rinza; Ángel Martín Pendás; Marcos Flores-Álamo; Hugo Torrens

doi:10.1021/acs.inorgchem.9b03131

Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

Inorg Chem. 2020 Jul 6;59(13):8667-8677. doi: 10.1021/acs.inorgchem.9b03131. Epub 2020 Jun 18.

Authors

Guillermo Moreno-Alcántar^{1

2}, Luis Turcio-García¹, José M Guevara-Vela³, Eduardo Romero-Montalvo³, Tomás Rocha-Rinza³, Ángel Martín Pendás⁴, Marcos Flores-Álamo¹, Hugo Torrens¹

Affiliations

¹ School of Chemistry, National Autonomous University of Mexico, Circuito Escolar, Ciudad Universitaria, Coyoacán, 04510 Mexico City, Mexico.
² Institut de Science et d' Ingénierie Supramoléculaires (ISIS), University of Strasbourg, 8 alleé Gaspard Monge, 67000, Strasbourg, France.
³ Institute of Chemistry, National Autonomous University of Mexico, Circuito Exterior, Ciudad Universitaria, Coyoacán, 04510, Mexico City, Mexico.
⁴ Department of Analytical and Physical Chemistry, University of Oviedo, E-33006, Julián Clavería, 8, 33006, Oviedo, Spain.

PMID: 32551606
DOI: 10.1021/acs.inorgchem.9b03131

Abstract

We explore herein the supramolecular interactions that control the crystalline packing in a series of fluorothiolate triphenylphosphine gold(I) compounds with the general formula [Au(SR_F)(Ph₃P)] in which Ph₃P = triphenylphosphine and SR_F = SC₆F₅, SC₆HF₄-4, SC₆F₄(CF₃)-4, SC₆H₃F₂-2,4, SC₆H₃F₂-3,4, SC₆H₃F₂-3,5, SC₆H₄(CF₃)-2, SC₆H₄F-2, SC₆H₄F-3, SC₆H₄F-4, SCF₃, and SCH₂CF₃. We use for this purpose (i) DFT electronic structure calculations and (ii) the quantum theory of atoms in molecules and the non-covalent interactions index methods of wave function analyses. Our combined experimental and computational approach yields a general understanding of the effects of ligand fluorination in the crystalline self-assembly of the examined systems, in particular, about the relative force of aurophilic contacts compared with other supramolecular interactions. We expect this information to be useful in the design of materials based on gold coordination compounds.