Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination
- 6 July 2020
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 59 (13), 8667-8677
- https://doi.org/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(SRF)(Ph3P)] in which Ph3P = triphenylphosphine and SRF = 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 SCH(2)C(F)3. 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.Funding Information
- Ministerio de Ciencia e Innovaci?n (PGC2018-095953-I100)
- Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico (IN210818)
- Consejo Nacional de Ciencia y Tecnolog?a (270993, 472432, 740732, CB-2012/177498)
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