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

TÜRKER B. L., Gumus S.

POLYCYCLIC AROMATIC COMPOUNDS, vol.28, no.3, pp.181-192, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 3
  • Publication Date: 2008
  • Doi Number: 10.1080/10406630802142862
  • Journal Name: POLYCYCLIC AROMATIC COMPOUNDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.181-192
  • Middle East Technical University Affiliated: Yes

Abstract

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.