TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Characterization and quantification of quasi-aromaticity by spatial magnetic properties (TSNMRS)
JF  - Tetrahedron
N2  - The spatial magnetic properties (Through Space NMR Shieldings-TSNMRS) of various types of structures with suggested quasi-aromaticity (a summaring topic: in detail push pull, captodative, chelate, supramolecular aromaticity, etc.) have been computed, are visualized as Isochemical Shielding Surfaces (ICSS) of various size/direction and examined subject to identify and quantify present (partial) aromaticity. While the TSNMRS approach proves really helpful [even in cases of (4n+2) pi-electron cyclic moieties formed via non-covalent polar interactions] quasi-aromaticity suggested for enol forms of 1,3-dicarbonyl compounds via resonance-assisted intramolecular and intermolecular hydrogen bonding cannot be confirmed. (C) 2015 Elsevier Ltd. All rights reserved.
KW  - Quasi-aromaticity
KW  - Ring current effect
KW  - Anisotropy effect
KW  - Theoretical calculations
KW  - ICSS
KW  - TSNMRS
Y1  - 2015
U6  - https://doi.org/10.1016/j.tet.2015.06.019
SN  - 0040-4020
VL  - 71
IS  - 33
SP  - 5275
EP  - 5284
PB  - Elsevier
CY  - Oxford
ER  - 
TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Michaelis, Marcus
A1  - Koch, Andreas
T1  - Are para-nitro-pyridine N-oxides quinonoid or benzenoid? An answer given by spatial NICS (TSNMRS)
JF  - Tetrahedron
N2  - The spatial magnetic properties (Through-Space NMR Shieldings-TSNMRS) of a number of substituted para-nitro-pyridine N-oxides have been computed, visualized as Iso-Chemical-Shielding-Surfaces (ICSS) of various size and direction, and were examined subject to the present quinonoid or benzenoid pi-relectron distribution of the six-membered ring. (C) 2015 Elsevier Ltd. All rights reserved.
KW  - para-Nitro-pyridine N-oxides
KW  - Quinonoid structure
KW  - Benzenoid structure
KW  - Ring current effect
KW  - Anisotropy effect
KW  - Theoretical calculations
Y1  - 2015
U6  - https://doi.org/10.1016/j.tet.2015.02.043
SN  - 0040-4020
VL  - 71
IS  - 15
SP  - 2273
EP  - 2279
PB  - Elsevier
CY  - Oxford
ER  -