The electronic spectrum of tris(2,2'-bipyridine)ruthenium(2+)

Felix, F. W.; Ferguson, J.; Guedel, Hans U.; Lüdi, A.

doi:10.1021/ja00532a019

Cited by 153 publications

(68 citation statements)

References 5 publications

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“…The effect of the spin-orbit interaction on the electronic structure has been studied in detail for the Fe-, Ru-, and Os-tris(bipyridine) series which covers the 3d, 4d, and 5d shells. 12,[45][46][47] Here, we restrict ourselves to the Fe-Ru comparison, but extend the scope to a broader class of dye molecules, i.e., tris(phenanthroline) and OEP in addition to tris(bipyridine).…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of Fe- vs. Ru-based dye molecules

Johnson

Cook

Zegkinoglou

et al. 2013

The Journal of Chemical Physics

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In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe-and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octahedral N cage, such as tris(bipyridines) and tris(phenanthrolines), exhibit a systematic downward shift of the N 1s-to-π * transition when Ru is replaced by Fe. This shift is explained by an extra transfer of negative charge from the metal to the N ligands in the case of Fe, which reduces the binding energy of the N 1s core level. The C 1s-to-π * transitions show the opposite trend, with an increase in the transition energy when replacing Ru by Fe. Molecules with the metal in a fourfold, planar N cage (porphyrins) exhibit a more complex behavior due to a subtle competition between the crystal field, axial ligands, and the 2+ vs. 3+ oxidation states.

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Section: Introductionmentioning

confidence: 99%

Electronic structure of Fe- vs. Ru-based dye molecules

Johnson

Cook

Zegkinoglou

et al. 2013

The Journal of Chemical Physics

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“…Analysis of Gaussian03 results showed two intense singlet E lines, one at 455.27 nm and the other at 434.73 nm in methanol, and 456.2 nm, 435.6 nm in water which differs from spectroscopic experiments [2,3,[25][26][27][28][29] within the value of experiment errors. Other programs we used give worse correspondence with experimental results.…”

Section: + 3 Moleculementioning

confidence: 57%

“…The experimental absorption spectra of the various derivatives of Ru(bpy) 2+ 3 metal-to-ligand charge transfer (MLCT) singlet-singlet transitions in the derivatives of Ru(bpy) 2+ 3 molecules shows a broad absorption band from about 500 nm to about 400 nm with two peaks, one at near 430 nm and the other near 450 nm (depending on the various ligands and solvents) [2,3,[25][26][27][28][29].…”

Section: + 3 Moleculementioning

confidence: 99%

Quantum processes in 8-Oxo-Guanine-Ru(bipyridine)32+ photosynthetic systems of artificial minimal cells

Tamulis¹,

Grigalavicius²,

Krisciukaitis³

et al. 2011

Open Physics

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Abstract:Density functional theory methods were used to investigate various self-assembled photoactive bioorganic systems of interest for artificial minimal cells. The cell systems studied are based on nucleotides or their compounds and consisted of up to 123 atoms (not including the associated water or methanol solvent shells) and are up to 2.5 nm in diameter. The electron correlation interactions responsible for the weak hydrogen and Van der Waals chemical bonds increase due to the addition of a polar solvent (water or methanol). The precursor fatty acid molecules of the system also play a critical role in the quantum mechanical interaction based self-assembly of the photosynthetic center and the functioning of the photosynthetic processes of the artificial minimal cells. The distances between the separated sensitizer, fatty acid precursor, and methanol molecules are comparable to Van der Waals and hydrogen bonding radii. As a result the associated electron correlation interactions compress the overall system, resulting in an even smaller gap between the highest occupied molecular orbital (HOMO), and lowest unoccupied molecular orbital (LUMO) electron energy levels and photoexcited electron tunnelling occurs from the sensitizer (either Ru(bpy) 2+ 3 or [Ru(bpy) 2 (4-Bu-4'-Me-2,2'-bpy)] 2+ + derivatives) to the precursor fatty acid molecules (notation used: Me = methyl; Bu = butyl; bpy = bipyridine). The shift of the absorption spectrum to the red for the artificial protocell photosynthetic centers might be considered as the measure of the complexity of these systems. 31.10.+z, 31.15.A-, 31.15.ae, 33.15.-e, 33.20.- PACS (2008):

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“…Upon excitation at 21000 cm -1 , which is into the 1 MLCT absorption band 20 2+ . The corresponding luminescence spectrum at T ) 10 K is shown in Figure 1a.…”

Section: Resultsmentioning

confidence: 99%

Luminescence and Energy Transfer of [Ru(bpy)₃]²⁺, [Cr(ox)₃]^3-, and [Os(bpy)₃]²⁺in Three-Dimensional Oxalato-Networks

Arx¹,

Burattini²,

Hauser³

et al. 2000

J. Phys. Chem. A

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The electronic spectrum of tris(2,2'-bipyridine)ruthenium(2+)

Cited by 153 publications

References 5 publications

Electronic structure of Fe- vs. Ru-based dye molecules

Electronic structure of Fe- vs. Ru-based dye molecules

Quantum processes in 8-Oxo-Guanine-Ru(bipyridine)32+ photosynthetic systems of artificial minimal cells

Luminescence and Energy Transfer of [Ru(bpy)₃]²⁺, [Cr(ox)₃]^3-, and [Os(bpy)₃]²⁺in Three-Dimensional Oxalato-Networks

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The electronic spectrum of tris(2,2'-bipyridine)ruthenium(2+)

Cited by 153 publications

References 5 publications

Electronic structure of Fe- vs. Ru-based dye molecules

Electronic structure of Fe- vs. Ru-based dye molecules

Quantum processes in 8-Oxo-Guanine-Ru(bipyridine)32+ photosynthetic systems of artificial minimal cells

Luminescence and Energy Transfer of [Ru(bpy)3]2+, [Cr(ox)3]3-, and [Os(bpy)3]2+in Three-Dimensional Oxalato-Networks

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Luminescence and Energy Transfer of [Ru(bpy)₃]²⁺, [Cr(ox)₃]^3-, and [Os(bpy)₃]²⁺in Three-Dimensional Oxalato-Networks