Spectroscopic and Computational Evidence of Intramolecular (AuH )-H-I-N Hydrogen Bonding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F19%3A39915531" target="_blank" >RIV/00216275:25310/19:39915531 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/19:10394773
Result on the web
<a href="https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201811982" target="_blank" >https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201811982</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/anie.201811982" target="_blank" >10.1002/anie.201811982</a>
Alternative languages
Result language
angličtina
Original language name
Spectroscopic and Computational Evidence of Intramolecular (AuH )-H-I-N Hydrogen Bonding
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
<a href="/en/project/GA17-10377S" target="_blank" >GA17-10377S: Multideprotonable, ambiphilic and hybrid ligands with appropriate shape and electron pool for formation of oligometallic complexes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Angewandte Chemie (International Edition)
ISSN
1433-7851
e-ISSN
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Volume of the periodical
58
Issue of the periodical within the volume
7
Country of publishing house
DE - GERMANY
Number of pages
6
Pages from-to
2011-2016
UT code for WoS article
000458828000022
EID of the result in the Scopus database
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