Issue 23, 2024

A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters

Abstract

Metallophilic interactions, specifically argentophilic (Ag⋯Ag) and aurophilic (Au⋯Au) interactions, play a crucial role in stabilizing various molecular and solid-state structures. In this manuscript, we present a convenient method to estimate the strength of argentophilic and aurophilic interactions based on quantum theory of atoms in molecules (QTAIM) parameters evaluated at the bond critical points connecting the metal centres. We employ density functional theory (DFT) calculations and the QTAIM parameters to develop this energy predictor. To validate the reliability and applicability of our method, we test it using a selection of X-ray crystal structures extracted from the cambridge structural database (CSD), where argentophilic and aurophilic interactions are known to be significant in their solid-state arrangements. This method offers a distinct advantage in systems where multiple interactions, beyond metallophilic interactions, contribute to the overall stability of the structure. By employing our approach, researchers can distinctly quantify the strength of argentophilic and aurophilic interactions, facilitating a deeper understanding of their impact on molecular and solid-state properties. This method fills a critical gap in the existing literature, offering a valuable tool to researchers seeking to unravel the intricate interactions in metal-containing compounds.

Graphical abstract: A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters

Supplementary files

Article information

Article type
Paper
Submitted
29 yan 2024
Accepted
27 may 2024
First published
28 may 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 16550-16560

A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters

S. Burguera, A. Bauzá and A. Frontera, Phys. Chem. Chem. Phys., 2024, 26, 16550 DOI: 10.1039/D4CP00410H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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