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 |
|---|---|
| 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 |
