TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Benzenium Ion
T2  - The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
N2  - The spatial magnetic properties, through-space NMR shieldings (TSNMRSs), of the benzenium cation (C6H7+) 1 and of +/- I/M-substituted analogues C6H6X+ 3-8 [X = -Me, -CF3, -NH2, -NO2, -NO, -SiH3] have been calculated using the gauge-independent atomic orbital perturbation method employing the nucleus-independent chemical shift concept, and iso-chemical-shielding surfaces of various sizes and directions have been observed. The TSNMRS values were employed to compare the spatial magnetic properties (TSNMRS) of benzene and the benzenium ion 1 and then further compared with analogues 3-8, to answer the question whether the electronic structures of 1 and 3-8 are still similar to those of aromatic species or somewhat similar to the antiaromatic cyclopentadienyl cation 2, supported by structural data and delta(C-13)/ppm values.
Y1  - 2019
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/49270
SN  - 1089-5639
VL  - 123
IS  - 20
SP  - 4443
EP  - 4451
PB  - American Chemical Society
CY  - Washington
ER  -