TY  - JOUR
A1  - Zborowski, Krzysztof Kazimierz
A1  - Koch, Andreas
A1  - Kleinpeter, Erich
A1  - Proniewicz, Leonard Marian
T1  - Searching for aromatic celate rings. Oxygen versus Thio and Seleno Ligands
JF  - Zeitschrift für physikalische Chemie : international journal of research in physical chemistry and chemical physics
N2  - As a part of searching for fully aromatic chelate compounds, copper complexes of malondialdehyde as well as its sulfur and selenium derivatives were investigated using the DFT quantum chemical methods. Chelate complexes of both Cu(I) and Cu(II) ions wereconsidered. Aromaticity of the metal complexes studied were analyzed using NICS(0), NICS(1), PDI, I-ring, MCI, ICMCI and I-B aromaticity indices, and by TSNMRS visualizations of the spatial magnetic properties. It seems that partial aromaticityof studied chelates increases when oxygen atoms in malondialdehyde are replaced by sulfur and selenium.
KW  - Aromaticity
KW  - Chelatoaromaticity
KW  - Copper Metal Complexes
KW  - Quantum Chemical Calculations
Y1  - 2014
U6  - https://doi.org/10.1515/zpch-2014-0528
SN  - 0942-9352
VL  - 228
IS  - 8
SP  - 869
EP  - 878
PB  - De Gruyter
CY  - Berlin
ER  - 
TY  - JOUR
A1  - Kleinpeter, Erich
ED  - Webb, GA
T1  - Quantification and visualization of the anisotropy effect in NMR spectroscopy by through-space NMR shieldings
JF  - Annual reports on NMR spectroscopy
JF  - Annual Reports on NMR Spectroscopy
N2  - The anisotropy effect of functional groups (respectively the ring-current effect of aryl moieties) in H-1 NMR spectra has been computed as spatial NICS (through-space NMR chemical shieldings) and visualized by iso-chemical-shielding surfaces of various size and low(high) field direction. Hereby, the anisotropy/ring-current effect, which proves to be the molecular response property of spatial NICS, can be quantified and can be readily employed for assignment purposes in proton NMR spectroscopy-characteristic examples of stereochemistry and position assignments (the latter in supramolecular structures) will be given. In addition, anisotropy/ring-current effects in H-1 NMR spectra can be quantitatively separated from the second dominant structural effect in proton NMR spectra, the steric compression effect, pointing into the reverse direction, and the ring-current effect, by far the strongest anisotropy effect, can be impressively employed to visualize and quantify (anti) aromaticity and to clear up standing physical-organic phenomena as are pseudo-, spherical, captodative, homo-and chelatoaromaticity, to characterize the pi-electronic structure of, for example, fulvenes, fulvalenes, annulenes or fullerenes and to differentiate aromatic and quinonoid structures.
KW  - Through-space NMR shielding (TSNMRS)
KW  - Anisotropy effect
KW  - Stereochemistry
KW  - Ring-current effect
KW  - Aromatic or quinonoid
KW  - Aromaticity
KW  - Chelatoaromaticity
KW  - Binding pocket position
KW  - Supramolecular compounds
KW  - Diastereomers assignment
Y1  - 2014
SN  - 978-0-12-800184-4
U6  - https://doi.org/10.1016/B978-0-12-800184-4.00003-5
SN  - 0066-4103
VL  - 82
SP  - 115
EP  - 166
PB  - Elsevier
CY  - San Diego
ER  -