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DFT Studies on eta(6)-Coronene-Cr(CO)(3) Complexes
Date
2009-01-01
Author
Türker, Burhan Lemi
Guemues, Selcuk
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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Two types of Cr(CO)(3) complexes of coronene have been considered theoretically at the level of DFT (B3LYP/6-31G(d)), in order to investigate some molecular orbital, electronic and thermodynamic properties. The effect of complexation on the stability and aromaticity of coronene has been investigated by NICS calculations. According to the results, both in the gas phase and in aqueous solution, B-type complex has been found to be more stable than the A-type, however, the energy difference is such that B to A conversion could be possible by means of haptotropic shift of the chromium moiety. The interaction energy of the B-type complex is greater then the A-type, supporting the stability of the former over the latter. NICS calculations indicated that aromaticity of the outer rings has been drastically decreased by complexation.
Subject Keywords
Coronene
,
Cr(CO)(3) complexes
,
Haptotropic shift
,
NICS
,
Aromaticity
URI
https://hdl.handle.net/11511/54911
Journal
ACTA CHIMICA SLOVENICA
Collections
Department of Chemistry, Article