Antiaromaticity proved by the anisotropic effect in H-1 NMR Spectra
- The spatial magnetic properties (through-space NMR shieldings, or TSNMRSs) of the antiaromatic 9-oxaanthracene anion 12(-) and of the corresponding 9-dimeric dianion 11(2-) have been calculated by the gauge-invariant atomic orbitals (GIAO) perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs) of various size and direction. The TSNMRS values, thus obtained, can be employed to indicate antiaromaticity by paratropic ring currents of the anionic compounds of 11(2-) and 12(-) studied and other neutral and ionic antiaromatic molecules from previous studies because anisotropic effects of functional groups in H-1 NMR spectra have quantitatively proven to be the molecular response property of theoretical spatial nucleus independent chemical shieldings (NICS).
Author details: | Erich KleinpeterORCiDGND, Andreas KochORCiDGND |
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DOI: | https://doi.org/10.1021/jp300860q |
ISSN: | 1089-5639 |
Title of parent work (English): | The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory |
Publisher: | American Chemical Society |
Place of publishing: | Washington |
Publication type: | Article |
Language: | English |
Year of first publication: | 2012 |
Publication year: | 2012 |
Release date: | 2017/03/26 |
Volume: | 116 |
Issue: | 23 |
Number of pages: | 7 |
First page: | 5674 |
Last Page: | 5680 |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |