TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
A1  - Schulz, Stefanie
A1  - Wacker, Philipp
T1  - Interplay of para- and diatropic ring currents [(anti)aromaticity] of macrocyclic rings subject to conformational influences, further annelation and hydrogenation of aromatic ring moieties
JF  - Tetrahedron
N2  - The spatial magnetic properties (Through Space NMR Shieldings-TSNMRS) of a variety of porphyrins, hemiporphyrazines and tetraoxo[8]circulenes have been computed, visualized as Iso-chemical Shielding Surfaces (ICSS) of various size and direction, and were examined subject to the interplay of present (para)-diatropic ring currents [(anti)aromaticity] and influences on the latter property originating from the macrocyclic ring conformation, further annelation and partial to complete hydrogenation of aromatic ring moieties. Caution seems to be indicated when concluding from a single NICS parameter to present (para)diatropic ring currents [(anti)aromaticity]. (C) 2014 Elsevier Ltd. All rights reserved.
KW  - Porphyrins
KW  - Hemiporphyrazines
KW  - Tetraoxo[8]circulenes
KW  - (Anti)aromaticity
KW  - Anisotropy effect
KW  - Theoretical calculations
Y1  - 2014
U6  - https://doi.org/10.1016/j.tet.2014.10.018
SN  - 0040-4020
VL  - 70
IS  - 48
SP  - 9230
EP  - 9239
PB  - Elsevier
CY  - Oxford
ER  - 
TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - (Anti)aromaticity of dehydroannulenes of various ring size proved by the ring current effect in H-1 NMR spectra
JF  - Tetrahedron
N2  - The spatial magnetic properties (Through-Space NMR Shieldings-TSNMRS) of already synthesized dehydro[n]annulenes of various ring size (from C-12 to C-20) have been computed, visualized as Isochemical Shielding Surfaces (ICSS) of various size and direction, and were examined subject to present (anti)aromaticity. For this purpose the thus quantified ring current effect of the macro cycles on proximate protons in proton NMR spectra was employed.
KW  - Dehydro[n]annulenes
KW  - (Anti)aromaticity
KW  - TSNMRS
KW  - H-1 NMR spectroscopy
KW  - Anisotropic effect
KW  - Theoretical calculations
KW  - ICSS
Y1  - 2013
U6  - https://doi.org/10.1016/j.tet.2012.12.019
SN  - 0040-4020
VL  - 69
IS  - 5
SP  - 1481
EP  - 1488
PB  - Elsevier
CY  - Oxford
ER  -