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Spectroscopic and Computational Evidence of Intramolecular Au(I)···H+-N Hydrogen Bonding.

Angewandte Chemie 2019 January 3
Despite substantial evidence of short Au···H-X contacts derived from a number of X-ray structures of Au(I) compounds, the nature of Au(I)···H bonding has not been clearly understood. Herein, we present the first spectroscopic evidence for intramolecular Au(I)···H+-N hydrogen bond in a [Cl Au L]+ complex, where L is protonated N-heterocyclic carbene. The complex was isolated in the gas phase and characterized by helium-tagging infrared photodissociation spectra (IRPD), which feature H+-N mode derived bands evidencing the intramolecular Au(I)···H+-N bond. The quantum chemical calculations reproduce the experimental IRPD spectra and characterize the intramolecular Au···H+-N bonding by a short rAu···H distance of 2.17 Å and interaction energy of ca 10 kcal.mol 1. Various theoretical descriptors of chemical bonding calculated for the Au···H+-N interaction provide strong evidence for hydrogen bond of moderate strength.

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