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Spectroscopic and Computational Evidence of Intramolecular AuI⋅⋅⋅H+−N Hydrogen Bonding
- 1.0502104 - ÚOCHB 2020 RIV DE eng J - Článek v odborném periodiku
Straka, Michal - Andris, E. - Vícha, J. - Růžička, A. - Roithová, J. - Rulíšek, Lubomír
Spectroscopic and Computational Evidence of Intramolecular AuI⋅⋅⋅H+−N Hydrogen Bonding.
Angewandte Chemie - International Edition. Roč. 58, č. 7 (2019), s. 2011-2016. ISSN 1433-7851. E-ISSN 1521-3773
Grant CEP: GA ČR(CZ) GA17-07091S
Institucionální podpora: RVO:61388963
Klíčová slova: anharmonic spectra * gold(I) carbenes * hydrogen bonding to gold * infrared photodissociation spectroscopy * quantum chemical calculations
Obor OECD: Physical chemistry
Impakt faktor: 12.959, rok: 2019
Způsob publikování: Open access
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201811982
Despite substantial evidence of short Au⋅⋅⋅H−X contacts derived from a number of X‐ray structures of AuI compounds, the nature of AuI⋅⋅⋅H bonding in these systems has not been clearly understood. Herein, we present the first spectroscopic evidence for an intramolecular AuI⋅⋅⋅H+−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 AuI⋅⋅⋅H+−N bond. Quantum chemical calculations reproduce the experimental IRPD spectra and allow to characterize the intramolecular Au⋅⋅⋅H+−N bonding with a short rAu⋅⋅⋅H distance of 2.17 Å and an interaction energy of approximately −10 kcal mol−1. Various theoretical descriptors of chemical bonding calculated for the Au⋅⋅⋅H+−N interaction provide strong evidence for a hydrogen bond of moderate strength.
Trvalý link: http://hdl.handle.net/11104/0296403
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