TY - JOUR
T1 - Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Flourination
AU - Moreno-Alcántar, Guillermo
AU - Turcio-García, Luis
AU - Guevara-Vela, José Manuel
AU - Romero-Montalvo, Eduardo
AU - Rocha-Rinza, Tomás
AU - Martín Pendás, Ángel
AU - Flores-Álamo, Marcos
AU - Torrens, Hugo
N1 - Publisher Copyright:
Copyright © 2020 American Chemical Society.
PY - 2020/7/6
Y1 - 2020/7/6
N2 - 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 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.
AB - 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 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.
UR - https://www.scopus.com/pages/publications/85087532681
U2 - 10.1021/acs.inorgchem.9b03131
DO - 10.1021/acs.inorgchem.9b03131
M3 - Article
C2 - 32551606
AN - SCOPUS:85087532681
SN - 0020-1669
VL - 59
SP - 8667
EP - 8677
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 13
ER -