Characterization and quantification of quasi-aromaticity by spatial magnetic properties (TSNMRS)

  • The spatial magnetic properties (Through Space NMR Shieldings-TSNMRS) of various types of structures with suggested quasi-aromaticity (a summaring topic: in detail push pull, captodative, chelate, supramolecular aromaticity, etc.) have been computed, are visualized as Isochemical Shielding Surfaces (ICSS) of various size/direction and examined subject to identify and quantify present (partial) aromaticity. While the TSNMRS approach proves really helpful [even in cases of (4n+2) pi-electron cyclic moieties formed via non-covalent polar interactions] quasi-aromaticity suggested for enol forms of 1,3-dicarbonyl compounds via resonance-assisted intramolecular and intermolecular hydrogen bonding cannot be confirmed. (C) 2015 Elsevier Ltd. All rights reserved.

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Author:Erich Kleinpeter, Andreas Koch
ISSN:0040-4020 (print)
Parent Title (English):Tetrahedron
Place of publication:Oxford
Document Type:Article
Year of first Publication:2015
Year of Completion:2015
Release Date:2017/03/27
Tag:Anisotropy effect; ICSS; Quasi-aromaticity; Ring current effect; TSNMRS; Theoretical calculations
First Page:5275
Last Page:5284
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert