Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes

dc.contributor.authorRachor, Simon G.
dc.contributor.authorMüller, Robert
dc.contributor.authorKaupp, Martin
dc.contributor.authorBraun, Thomas
dc.date.accessioned2023-05-17T11:53:45Z
dc.date.available2023-05-17T11:53:45Z
dc.date.issued2022-11-18
dc.date.updated2023-04-19T21:00:48Z
dc.description.abstractThe hydrogen bonding in the Au(I) complex [Au(F ⋅ HF)(SPhos)] (SPhos=dicyclohexyl(2’,6’‐dimethoxy[1,1’‐biphenyl]‐2‐yl)phosphane) (1 a ⋅ HF) has been analysed by IR and NMR measurements, revealing the formation of an unsymmetrical bifluoride moiety. The data are in excellent agreement with DFT calculations. Comparisons to analogous complexes bearing NHC (NHC=N‐heterocyclic carbene) ligands demonstrated a comparable bonding situation. The identity of the halogen bond in the compound [Au(F ⋅ IC6F5)(SPhos)] (1 a ⋅ IC6F5) in CD2Cl2 has been estimated, and van't Hoff data for the equilibrium between [Au(F)(SPhos)] (1 a) and IC6F5 with [Au(F ⋅ IC6F5)(SPhos)] are ΔH0=−8.1(3) kJ mol−1 and ΔS0=−36(1) J (mol K)−1. The latter are also in agreement with DFT calculations. For all calculations, comparisons between an explicit and implicit solvent model were drawn. Single crystal X‐ray diffraction studies were performed for [Au(F ⋅ 2IC6F5)(BrettPhos)] ⋅ 2IC6F5 (BrettPhos=2‐(dicyclohexylphosphino)‐3,6‐dimethoxy‐2’,4’,6’‐triisopropyl‐1,1’‐biphenyl) (1 b ⋅ 4IC6F5) demonstrating the presence of halogen bonds to Au(I) fluorido complexes in the solid state.en
dc.description.sponsorshipDFG, 387284271, SFB 1349: Fluor-Spezifische Wechselwirkungen: Grundlagen und Anwendungen
dc.identifier.eissn1099-0682
dc.identifier.issn1434-1948
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/18864
dc.identifier.urihttps://doi.org/10.14279/depositonce-17669
dc.language.isoen
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.subject.otherfluorido complexesen
dc.subject.othergolden
dc.subject.otherhalogen bondsen
dc.subject.otherhydrogen bondsen
dc.subject.otherhydrogen fluorideen
dc.titleHydrogen and Halogen Bonding to Au(I) Fluorido Complexesen
dc.typeArticle
dc.type.versionpublishedVersion
dcterms.bibliographicCitation.articlenumbere202200668
dcterms.bibliographicCitation.doi10.1002/ejic.202200668
dcterms.bibliographicCitation.issue2
dcterms.bibliographicCitation.journaltitleEuropean Journal of Inorganic Chemistryen
dcterms.bibliographicCitation.originalpublishernameWiley
dcterms.bibliographicCitation.originalpublisherplaceNew York, NY
dcterms.bibliographicCitation.volume26
dcterms.rightsHolder.referenceCreative-Commons-Lizenz
tub.accessrights.dnbfree
tub.affiliationFak. 2 Mathematik und Naturwissenschaften::Inst. Chemie::FG Theoretische Chemie - Quantenchemie
tub.publisher.universityorinstitutionTechnische Universität Berlin

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