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Spectroscopic and computational evidence of intramolecular AuI⋅⋅⋅H+−N hydrogen bonding

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dc.title Spectroscopic and computational evidence of intramolecular AuI⋅⋅⋅H+−N hydrogen bonding en
dc.contributor.author Straka, Michal
dc.contributor.author Andris, Erik
dc.contributor.author Vícha, Jan
dc.contributor.author Růžička, Aleš
dc.contributor.author Roithová, Jana
dc.contributor.author Rulíšek, Lubomír
dc.relation.ispartof Angewandte Chemie - International Edition
dc.identifier.issn 1433-7851 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2019
utb.relation.volume 58
utb.relation.issue 7
dc.citation.spage 2011
dc.citation.epage 2016
dc.type article
dc.language.iso en
dc.publisher Wiley-VCH Verlag
dc.identifier.doi 10.1002/anie.201811982
dc.relation.uri https://onlinelibrary.wiley.com/doi/10.1002/anie.201811982
dc.subject anharmonic spectra en
dc.subject gold(I) carbenes en
dc.subject hydrogen bonding to gold en
dc.subject infrared photodissociation spectroscopy en
dc.subject quantum chemical calculations en
dc.description.abstract 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. © 2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1008508
utb.identifier.obdid 43880403
utb.identifier.scopus 2-s2.0-85060231297
utb.identifier.wok 000458828000022
utb.identifier.pubmed 30600866
utb.identifier.coden ACIEF
utb.source j-scopus
dc.date.accessioned 2019-07-08T11:59:52Z
dc.date.available 2019-07-08T11:59:52Z
dc.description.sponsorship European Research Council (ERC CoG) [682275]; Czech Science Foundation [17-10377S, 17-07091S]; Ministry of Education, Youth and Sports of the Czech Republic [LO1504]; IT4Innovations National Supercomputing Center [LM2015070]
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Vícha, Jan
utb.fulltext.affiliation Michal Straka *, Erik Andris, Jan Vícha, Aleš Růžička, Jana Roithová *, Lubomír Rulíšek * [*] Dr. M. Straka, Dr. L. Rulíšek Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences Flemingovo náměstí 2, 16610 Prague 6 (Czech Republic) E-mail: straka@uochb.cas.cz rulisek@uochb.cas.cz E. Andris, Prof. J. Roithová Department of Organic Chemistry, Faculty of Science Charles University Hlavova 2030/8, 12843 Prague 2 (Czech Republic) Dr. J. Vícha Centre of Polymer Systems, Tomas Bata University in Zlín tř. Tomáše Bati 5678, 76001 Zlín (Czech Republic) Prof. A. Růžička Department of General and Inorganic Chemistry Faculty of Chemical Technology, University of Pardubice 53210 Pardubice (Czech Republic) Prof. J. Roithová Institute for Molecules and Materials, Radboud University Heyendaalseweg 135, 6525 AJ Nijmegen (The Netherlands) E-mail: jana.roithova@ru.nl
utb.fulltext.dates Manuscript received: October 18, 2018 Revised manuscript received: December 21, 2018 Accepted manuscript online: January 2, 2019 Version of record online: January 18, 2019
utb.scopus.affiliation Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo náměstí 2, Prague 6, 16610, Czech Republic; Department of Organic Chemistry, Faculty of Science, Charles University, Hlavova 2030/8, Prague 2, 12843, Czech Republic; Centre of Polymer Systems, Tomas Bata University in Zlín, tř. Tomáše Bati 5678, Zlín, 76001, Czech Republic; Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Pardubice, 53210, Czech Republic; Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, Nijmegen, AJ 6525, Netherlands
utb.fulltext.faculty University Institute
utb.fulltext.ou Centre of Polymer Systems
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