TY - JOUR
T1 - 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
AU - De Angelis, Filippo
AU - Fantacci, Simona
AU - Selloni, Annabella
AU - Nazeeruddin, Mohammad K.
PY - 2005/10/24
Y1 - 2005/10/24
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2005.08.044
DO - 10.1016/j.cplett.2005.08.044
M3 - Article
AN - SCOPUS:84962422671
SN - 0009-2614
VL - 415
SP - 115
EP - 120
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -