Paul, Mathias ORCID: 0000-0003-4635-3605, Detmar, Eric, Schlangen, Maria ORCID: 0000-0002-8783-6788, Breugst, Martin ORCID: 0000-0003-0950-8858, Neudoerfl, Joerg-Martin, Schwarz, Helmut ORCID: 0000-0002-3369-7997, Berkessel, Albrecht and Schaefer, Mathias (2019). Intermediates of N-Heterocyclic Carbene (NHC) Dimerization Probed in the Gas Phase by Ion Mobility Mass Spectrometry: C-H center dot center dot center dot:C Hydrogen Bonding Versus Covalent Dimer Formation. Chem.-Eur. J., 25 (10). S. 2511 - 2519. WEINHEIM: WILEY-V C H VERLAG GMBH. ISSN 1521-3765

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Abstract

N-Heterocyclic carbenes (NHCs, :C) can interact with azolium salts (C-H+) by either forming a hydrogen-bonded aggregate (CHC+) or a covalent C-C bond (CCH+). In this study, the intramolecular NHC-azolium salt interactions of aromatic imidazolin-2-ylidenes and saturated imidazolidin-2-ylidenes have been investigated in the gas phase by traveling wave ion mobility mass spectrometry (TW IMS) and DFT calculations. The TW IMS experiments provided evidence for the formation of these important intermediates in the gas phase, and they identified the predominant aggregation mode (hydrogen bond vs. covalent C-C) as a function of the nature of the interacting carbene-azolium pairs.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Paul, MathiasUNSPECIFIEDorcid.org/0000-0003-4635-3605UNSPECIFIED
Detmar, EricUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schlangen, MariaUNSPECIFIEDorcid.org/0000-0002-8783-6788UNSPECIFIED
Breugst, MartinUNSPECIFIEDorcid.org/0000-0003-0950-8858UNSPECIFIED
Neudoerfl, Joerg-MartinUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schwarz, HelmutUNSPECIFIEDorcid.org/0000-0002-3369-7997UNSPECIFIED
Berkessel, AlbrechtUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schaefer, MathiasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-156488
DOI: 10.1002/chem.201803641
Journal or Publication Title: Chem.-Eur. J.
Volume: 25
Number: 10
Page Range: S. 2511 - 2519
Date: 2019
Publisher: WILEY-V C H VERLAG GMBH
Place of Publication: WEINHEIM
ISSN: 1521-3765
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
COLLISION CROSS-SECTIONS; THIAMINE ACTION; BASIS-SETS; MECHANISM; REACTIVITY; COMPLEXES; THERMODYNAMICS; CATALYSIS; NITROGEN; PROGRAMMultiple languages
Chemistry, MultidisciplinaryMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/15648

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