• search hit 10 of 39
Back to Result List

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).

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics
Author:Erich Kleinpeter, Andreas Koch
ISSN:1089-5639 (print)
Parent Title (English):The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
Publisher:American Chemical Society
Place of publication:Washington
Document Type:Article
Year of first Publication:2012
Year of Completion:2012
Release Date:2017/03/26
First Page:5674
Last Page:5680
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert