Chem. J. Chinese Universities

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A Theoretical Study on Complexes of Transition Metals Complex with Extended-TTF Dithiolate Ligands

HUANG Bin, CAO Ze-Xing*   

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, Xiamen 361005, China
  • Received:2007-09-27 Revised:1900-01-01 Online:2008-08-10 Published:2008-08-10
  • Contact: CAO Ze-Xing

Abstract: Geometries and properties of complexes of transition metals with extended-TTF dithiolate ligands were investigated by density functional theory. The effects of metal replacement and ligand modification on the structures and properties were explored. The results indicate that the HOMO-LUMO gaps in these complexes are very small. The complexation of transition metals with the extended TTF dithiolate ligand as well as the oxidation of complex plays an important role in reducing the HOMO-LUMO gap.

Key words: Dithiolate molecular complex, Density functinal theory, HOMO-LUMO gap

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