Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4′-COO--2,2′-bpy)2(X) 2]4- (X = NCS, Cl) dyes in water solution

Filippo De Angelis, Simona Fantacci, Annabella Selloni, Mohammad K. Nazeeruddin

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Abstract

We present a combined experimental and computational density functional theory (DFT)/time-dependent DFT study of the geometry, electronic structure and optical absorption spectrum of the solar-cell sensitizers cis-[Ru(4,4′-COO--2,2′-bpy)2(X) 2]4- (X = NCS, Cl) in water solution. The experimentally observed red-shift of the spectrum upon substitution of NCS-by Cl-is well reproduced by our theoretical model and appears to be related to stabilization of the t2g-π* HOMOs in the NCS- complex. The π* LUMOs of the Cl complex are destabilized by a smaller extent with respect to the HOMOs, due to the increased π-back bonding interactions with the bipyridine ligands.

Original languageEnglish (US)
Pages (from-to)115-120
Number of pages6
JournalChemical Physics Letters
Volume415
Issue number1-3
DOIs
StatePublished - Oct 24 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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