Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: Influence of the pH

Filippo De Angelis, Simona Fantacci, Annabella Selloni

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Abstract

We present a combined density functional/time-dependent density functional study of the electronic structure and optical absorption spectrum of the charge-transfer sensitizer cis-[Ru(4,4-COOH-2,2 -bpy)2(NCS)2] in water solution. To simulate the effect of different pH values, calculations have been performed for both the title complex and the corresponding tetra-deprotonated species, cis-[Ru(4,4-COO-2,2-bpy)2(NCS) 2]4-. The experimentally observed blue-shift of the spectrum at high pH is well reproduced by our theoretical model and appears to be related to destabilization of the bipyridines π* LUMOs as a result of the increased electron density on the deprotonated carboxylic groups.

Original languageEnglish (US)
Pages (from-to)204-208
Number of pages5
JournalChemical Physics Letters
Volume389
Issue number1-3
DOIs
StatePublished - May 1 2004

All Science Journal Classification (ASJC) codes

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

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