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.
Author details: | Krzysztof Kazimierz Zborowski, Andreas KochORCiDGND, Erich KleinpeterORCiDGND, Leonard Marian Proniewicz |
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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 |