TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Chelatoaromaticity-existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings-TSNMRS)
T2  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - The spatial magnetic properties (through space NMR shieldings-TSNMRS) of metal complexes (with ligands such as acetylacetone, 3-hydroxy-pyran(4) one) and "metallobenzenes" have been calculated by the GIAO perturbation method and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various sizes and directions. The TSNMRS values, thus obtained, can be successfully employed to quantify and visualize partial aromaticity of the metallocyclic ring by comparison with the spatial magnetic properties of the corresponding non-complexed ligands in comparable structural and electronic situations, and benzene, respectively. Because anisotropy/ring current effects in H-1 NMR spectra proved to be the molecular response property of TSNMRS, the results obtained concerning partial "chelatoaromaticity" are experimentally ensured.
Y1  - 2011
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/37232
SN  - 1463-9076
SN  - 1463-9084
VL  - 13
IS  - 46
SP  - 20593
EP  - 20601
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  -