Issue 17, 2023

Exploring Au(i) involving halogen bonding with N-heterocyclic carbene Au(i) aryl complexes in crystalline media

Abstract

Among the known types of non-covalent interactions with a Au(I) metal center, Au(I) involving halogen bonding (XB) remains a rare phenomenon that has not been studied systematically. Herein, using five N-heterocyclic carbene (NHC) Au(I) aryl complexes and two iodoperfluoroarenes as XB donors, we demonstrated that the XB involving the Au(I) metal center can be predictably obtained for neutral Au(I) complexes using the example of nine co-crystals. The presence of XB involving the Au(I) center was experimentally investigated by single-crystal X-ray diffraction and solid-state 13C CP-MAS NMR methods, and their nature was elucidated through DFT calculations, followed by electron density, electrostatic potential, and orbital analyses. The obtained results revealed a connection between the structure and HOMO localization of Au(I) complexes as XB acceptors, and the geometrical, electronic, and spectroscopic features of XB interactions, as well as the supramolecular structure of the co-crystals.

Graphical abstract: Exploring Au(i) involving halogen bonding with N-heterocyclic carbene Au(i) aryl complexes in crystalline media

Supplementary files

Article information

Article type
Edge Article
Submitted
21 Jan 2023
Accepted
07 Apr 2023
First published
11 Apr 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2023,14, 4485-4494

Exploring Au(I) involving halogen bonding with N-heterocyclic carbene Au(I) aryl complexes in crystalline media

A. S. Mikherdov, M. Jin and H. Ito, Chem. Sci., 2023, 14, 4485 DOI: 10.1039/D3SC00373F

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