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.
Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
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DOI: | https://doi.org/10.1016/j.tet.2015.06.019 |
ISSN: | 0040-4020 |
Title of parent work (English): | Tetrahedron |
Publisher: | Elsevier |
Place of publishing: | Oxford |
Publication type: | Article |
Language: | English |
Year of first publication: | 2015 |
Publication year: | 2015 |
Release date: | 2017/03/27 |
Tag: | Anisotropy effect; ICSS; Quasi-aromaticity; Ring current effect; TSNMRS; Theoretical calculations |
Volume: | 71 |
Issue: | 33 |
Number of pages: | 10 |
First page: | 5275 |
Last Page: | 5284 |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |