TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Antiaromaticity proved by the anisotropic effect in H-1 NMR Spectra
T2  - The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
N2  - 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).
Y1  - 2012
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/35825
SN  - 1089-5639
VL  - 116
IS  - 23
SP  - 5674
EP  - 5680
PB  - American Chemical Society
CY  - Washington
ER  -