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

Spectroscopic and Computational Evidence of Intramolecular Au(I)···H+-N Hydrogen Bonding.
Angew Chem Int Ed Engl. 2019 Jan 02;:
Authors: Rulíšek L, Straka M, Andris E, Vícha J, Růžička A, Roithová J
Abstract
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.
PMID: 30600866 [PubMed - as supplied by publisher]

Source: Angewandte Chemie - January 2, 2019 Category: Chemistry Authors: Rulíšek L, Straka M, Andris E, Vícha J, Růžička A, Roithová J Tags: Angew Chem Int Ed Engl Source Type: research