TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Paramagnetic ring current effects in anti-aromatic structures subject to substitution/annelation quantified by spatial magnetic properties (TSNMRS)
JF  - Tetrahedron
N2  - The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of the typically anti-aromatic cyclopentadienyl cation, cyclobutadiene, pentalene, s-indacene and of substituted/annelated analogues of the latter structures have been calculated using the CIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. The TSNMRS values were employed to visualize and quantify the dia(para) magnetic ring current effects in the studied compounds. The interplay of dia(para)magnetic ring current effects due to substitution/annelation caused by heavy exo-cyclic n,pi-electron delocalization can be qualified.
KW  - Aromaticity
KW  - Anti-aromaticity
KW  - Through-space NMR shieldings (TSNMRS)
KW  - GIAO
KW  - NICS
KW  - Annelation effect
Y1  - 2018
U6  - https://doi.org/10.1016/j.tet.2017.12.020
SN  - 0040-4020
VL  - 74
IS  - 7
SP  - 700
EP  - 710
PB  - Elsevier
CY  - Oxford
ER  -