Spectroscopic and Computational Evidence of Intramolecular AuI⋅⋅⋅H+−N Hydrogen Bonding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00502104" target="_blank" >RIV/61388963:_____/19:00502104 - isvavai.cz</a>
Alternative codes found
RIV/70883521:28610/19:63523414
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 AuI⋅⋅⋅H+−N Hydrogen Bonding
Original language description
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.
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
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
2-s2.0-85060231297