Searching for aromatic celate rings. Oxygen versus Thio and Seleno Ligands

  • 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.

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Author:Krzysztof Kazimierz Zborowski, Andreas Koch, Erich Kleinpeter, Leonard Marian Proniewicz
ISSN:0942-9352 (print)
Parent Title (English):Zeitschrift für physikalische Chemie : international journal of research in physical chemistry and chemical physics
Publisher:De Gruyter
Place of publication:Berlin
Document Type:Article
Year of first Publication:2014
Year of Completion:2014
Release Date:2017/03/27
Tag:Aromaticity; Chelatoaromaticity; Copper Metal Complexes; Quantum Chemical Calculations
First Page:869
Last Page:878
Funder:Academic Computer Center "Cyfronet" in Krakow [KBN/S2000/UJ/025/1998]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert