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Silver cation tagged on 5,7,12,14-tetraphenyl-6,13-diazapentacene and its dihydro-form

The attachment of silver(I) cations to 5,7,12,14-tetraphenyl-6,13-diazapentacene and its reduced dihydro-form has been studied by electrospray ionization mass spectrometry (ESI-MS). The structure elucidation of the Ag+ complexes has been accomplished in gas-phase collision experiments in conjunction...

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Main Authors: Kinzelmann, Marina (Author) , Oschwald, Johannes (Author) , Elsen, Holger (Author) , Warmbrunn, Vera (Author) , Hauschild, Miriam (Author) , Harder, Sjoerd (Author) , Kivala, Milan (Author) , Drewello, Thomas (Author)
Format: Article (Journal)
Language:English
Published: 23 May 2023
In: Physical chemistry, chemical physics
Year: 2023, Volume: 25, Issue: 22, Pages: 15382-15390
ISSN:1463-9084
DOI:10.1039/D2CP05929K
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/D2CP05929K
Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05929k
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Author Notes:Marina Kinzelmann, Johannes Oschwald, Holger Elsen, Vera Warmbrunn, Miriam Hauschild, Sjoerd Harder, Milan Kivala and Thomas Drewello
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Summary:The attachment of silver(I) cations to 5,7,12,14-tetraphenyl-6,13-diazapentacene and its reduced dihydro-form has been studied by electrospray ionization mass spectrometry (ESI-MS). The structure elucidation of the Ag+ complexes has been accomplished in gas-phase collision experiments in conjunction with density functional theory (DFT) calculations. The oxidized form provides a favourable cavity for the Ag+ ion, leading to the [1 : 1] complex with the highest resilience towards dissociation and severely hindering the attainment of a second molecular ligand. When the nitrogen is hydrogenated in the reduced dihydro-form, the cavity is partly blocked. This leads to a less strongly bound [1 : 1] complex ion but facilitates the attachment of a second molecular ligand to the Ag+. The resulting complex is the most stable among the [2 : 1] complexes. DFT calculations provide valuable insight into the geometries of the complex ions. Adding silver(I) to the reduced dihydro-form for cationization also induces its oxidation in solution. The oxidative dehydrogenation reaction, for which a mechanism is proposed, proceeds by first order kinetics and is markedly accelerated by day light.
Item Description:Gesehen am 28.06.2023
Physical Description:Online Resource
ISSN:1463-9084
DOI:10.1039/D2CP05929K

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