Journal
CHEMICAL SCIENCE
Volume 7, Issue 1, Pages 475-481Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5sc03568f
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Funding
- U.S. National Science Foundation [CHE-1263745]
- NKBRSF [2011CB932400]
- NSFC of China [21433005, 21201106, 21221062]
- National Nuclear Security Administration of the U.S. DOE [DE-AC52-O6NA25396]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1263745] Funding Source: National Science Foundation
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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 degrees), while aurophilic interactions pull the two Au atoms much closer, leading to an acutely bent structure (72.0 degrees) with an Au-Au distance of 3.08 angstrom. 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 coexistence 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.
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