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


Turker L., Gumus S.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.28, ss.181-192, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 28 Konu: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1080/10406630802142862
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Sayfa Sayıları: ss.181-192

Özet

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.