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Bond-bending isomerism of Au2I3: competition between covalent bonding and aurophilicity

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Abstract

We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au2I3 cluster, which is found to exhibit two types of isomers due to competition between Au–I covalent bonding and Au–Au aurophilic interactions. The covalent bonding favors a bent IAuIAuI structure with an obtuse Au–I–Au angle (100.7°), while aurophilic interactions pull the two Au atoms much closer, leading to an acutely bent structure (72.0°) with an Au–Au distance of 3.08 Å. The two isomers are separated by a small barrier and are nearly degenerate with the obtuse isomer being slightly more stable. At low temperature, only the obtuse isomer is observed; distinct experimental evidence is observed for the co-existence of a combination of isomers with both acute and obtuse bending angles at room temperature. The two bond-bending isomers of Au2I3 reveal a unique example of one molecule being able to oscillate between different structures as a result of two competing chemical forces.

Graphical abstract: Bond-bending isomerism of Au2I3−: competition between covalent bonding and aurophilicity

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Article information


Submitted
21 Sep 2015
Accepted
12 Oct 2015
First published
13 Oct 2015

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2016,7, 475-481
Article type
Edge Article

Bond-bending isomerism of Au2I3: competition between covalent bonding and aurophilicity

W. Li, H. Liu, T. Jian, G. V. Lopez, Z. A. Piazza, D. Huang, T. Chen, J. Su, P. Yang, X. Chen, L. Wang and J. Li, Chem. Sci., 2016, 7, 475
DOI: 10.1039/C5SC03568F

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