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  -