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Article

Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3

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Catalysis Research Center & Department of Chemistry, Technische Universität München, Ernst-Otto-Fischer Str. 1, D-85748 Garching b. München, Germany
2
Department of Chemistry, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching b. München, Germany
*
Author to whom correspondence should be addressed.
Academic Editors: Marco Baron, Cristina Tubaro and Andrea Biffis
Molecules 2021, 26(15), 4404; https://doi.org/10.3390/molecules26154404
Received: 30 June 2021 / Revised: 14 July 2021 / Accepted: 16 July 2021 / Published: 22 July 2021
(This article belongs to the Special Issue Gold Coordination Chemistry and Applications)
A new solvatomorph of [Au3(1-Methylimidazolate)3] (Au3(MeIm)3)—the simplest congener of imidazolate-based Au(I) cyclic trinuclear complexes (CTCs)—has been identified and structurally characterized. Single-crystal X-ray diffraction revealed a dichloromethane solvate exhibiting remarkably short intermolecular Au⋯Au distances (3.2190(7) Å). This goes along with a dimer formation in the solid state, which is not observed in a previously reported solvent-free crystal structure. Hirshfeld analysis, in combination with density functional theory (DFT) calculations, indicates that the dimerization is generally driven by attractive aurophilic interactions, which are commonly associated with the luminescence properties of CTCs. Since Au3(MeIm)3 has previously been reported to be emissive in the solid-state, we conducted a thorough photophysical study combined with phase analysis by means of powder X-ray diffraction (PXRD), to correctly attribute the photophysically active phase of the bulk material. Interestingly, all investigated powder samples accessed via different preparation methods can be assigned to the pristine solvent-free crystal structure, showing no aurophilic interactions. Finally, the observed strong thermochromism of the solid-state material was investigated by means of variable-temperature PXRD, ruling out a significant phase transition being responsible for the drastic change of the emission properties (hypsochromic shift from 710 nm to 510 nm) when lowering the temperature down to 77 K. View Full-Text
Keywords: cyclic trinuclear complex; photoluminescence; aurophilic interactions cyclic trinuclear complex; photoluminescence; aurophilic interactions
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MDPI and ACS Style

Guan, S.; Mayer, D.C.; Jandl, C.; Weishäupl, S.J.; Casini, A.; Pöthig, A. Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3. Molecules 2021, 26, 4404. https://doi.org/10.3390/molecules26154404

AMA Style

Guan S, Mayer DC, Jandl C, Weishäupl SJ, Casini A, Pöthig A. Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3. Molecules. 2021; 26(15):4404. https://doi.org/10.3390/molecules26154404

Chicago/Turabian Style

Guan, Shengyang, David C. Mayer, Christian Jandl, Sebastian J. Weishäupl, Angela Casini, and Alexander Pöthig. 2021. "Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3" Molecules 26, no. 15: 4404. https://doi.org/10.3390/molecules26154404

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