Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 58, Issue 7, Pages 2011-2016Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201811982
Keywords
anharmonic spectra; gold(I) carbenes; hydrogen bonding to gold; infrared photodissociation spectroscopy; quantum chemical calculations
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Funding
- European Research Council (ERC CoG) [682275]
- Czech Science Foundation [17-10377S, 17-07091S]
- Ministry of Education, Youth and Sports of the Czech Republic [LO1504]
- IT4Innovations National Supercomputing Center [LM2015070]
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Despite substantial evidence of short AuH-X contacts derived from a number of X-ray structures of Au-I compounds, the nature of (AuH)-H-I bonding in these systems has not been clearly understood. Herein, we present the first spectroscopic evidence for an intramolecular (AuH+)-H-I-N hydrogen bond in a [Cl-Au-L](+) complex, where L is a protonated N-heterocyclic carbene. The complex was isolated in the gas phase and characterized with helium-tagging infrared photodissociation (IRPD) spectra, in which H+-N-mode-derived bands evidence the intramolecular (AuH+)-H-I-N bond. Quantum chemical calculations reproduce the experimental IRPD spectra and allow to characterize the intramolecular AuH+-N bonding with a short r(AuH) distance of 2.17 angstrom and an interaction energy of approximately -10kcalmol(-1). Various theoretical descriptors of chemical bonding calculated for the AuH+-N interaction provide strong evidence for a hydrogen bond of moderate strength.
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