Aurophilicity under pressure: a combined crystallographic and in situ spectroscopic study.

Alice E O'Connor,Nedaossadat Mirzadeh,Suresh K Bhargava,Timothy L Easun,Martin Schröder,Alexander J Blake

doi:10.1039/c6cc00923a

Abstract

High pressure crystallographic studies on [1,4-C6H4{PPh2(AuCl)}2] (1) reveal the largest pressure-induced contraction of an aurophilic interaction observed for any Au(i) complex; Hirshfeld surface analysis and Raman spectroscopy reveal the presence of several types of intermolecular interaction, which play an important role in the behaviour of 1 as a function of pressure.

Highlights

Using X-ray crystallography, Raman spectroscopy, Hirshfeld surface analysis and DFT calculations, we have identified the greatest pressure-induced contraction of an aurophilic interaction observed for any Au(I) complex
High pressure crystallographic studies on [1,4-C6H4{PPh2(AuCl)}2] (1) reveal the largest pressure-induced contraction of an aurophilic interaction observed for any Au(I) complex; Hirshfeld surface analysis and Raman spectroscopy reveal the presence of several types of intermolecular interaction, which play an important role in the behaviour of 1 as a function of pressure
The distance between Au centres in adjacent molecules is 3.6686(5) Å, corresponding to a relatively long AuÁ Á ÁAu contact and longer than the sum of the van der Waals radii for two Au atoms (2.9 Å) (Fig. S4, Electronic supplementary information (ESI)†).[3]

Summary

Introduction

Using X-ray crystallography, Raman spectroscopy, Hirshfeld surface analysis and DFT calculations, we have identified the greatest pressure-induced contraction of an aurophilic interaction observed for any Au(I) complex. High pressure crystallographic studies on [1,4-C6H4{PPh2(AuCl)}2] (1) reveal the largest pressure-induced contraction of an aurophilic interaction observed for any Au(I) complex; Hirshfeld surface analysis and Raman spectroscopy reveal the presence of several types of intermolecular interaction, which play an important role in the behaviour of 1 as a function of pressure.

Results

Conclusion