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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 details:Krzysztof Kazimierz Zborowski, Andreas KochORCiDGND, Erich KleinpeterORCiDGND, Leonard Marian Proniewicz
DOI:https://doi.org/10.1515/zpch-2014-0528
ISSN:0942-9352
Title of parent work (English):Zeitschrift für physikalische Chemie : international journal of research in physical chemistry and chemical physics
Publisher:De Gruyter
Place of publishing:Berlin
Publication type:Article
Language:English
Year of first publication:2014
Publication year:2014
Release date:2017/03/27
Tag:Aromaticity; Chelatoaromaticity; Copper Metal Complexes; Quantum Chemical Calculations
Volume:228
Issue:8
Number of pages:10
First page:869
Last Page:878
Funding institution:Academic Computer Center "Cyfronet" in Krakow [KBN/S2000/UJ/025/1998]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer review:Referiert
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