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Ab initio and dft studies on certain eta(6)-Anthraquinone-Cr(CO)(3) complexes

2008-01-01
Türker, Burhan Lemi
Gumus, Selcuk
eta(6)-1,2-, 1,4- and 9, 10-Anthraquinone-Cr (CO)(3) complexes are subjected to RHF/6-31 G(d, p), B3LYP/6-31 G(d) and B3LYP/6-31 G(d, p) type quantum chemical treatment. In each case the 9, 10-anthraquinone complex has been found to be more stable than the others. The least stable complexes originate from 1, 2-anthraquinone.