DOI: 10.1002/ange.201005141. Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium‐Catalyzed Water Oxidation

Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium‐Catalyzed Water Oxidation

10.1002/ange.201005141

Crossref journal-article

Wiley

Angewandte Chemie (311)

Bibliography

Tong, L., Duan, L., Xu, Y., Privalov, T., & Sun, L. (2010). Structural Modifications of Mononuclear Ruthenium Complexes:â A Combined Experimental and Theoretical Study on the Kinetics of RutheniumâCatalyzed Water Oxidation. Angewandte Chemie, 123(2), 465â469. Portico.

Authors 5

Lianpeng Tong (first)
Lele Duan (additional)
Yunhua Xu (additional)
Timofei Privalov (additional)
Licheng Sun (additional)

References 56 Referenced 34

10.1039/B802262N
10.1002/ange.200802659
10.1002/anie.200802659
10.1021/ic050904r
10.1126/science.1187721
10.1073/pnas.0603395103
10.1021/ar900117k
10.1002/ange.200600917
10.1002/anie.200600917
10.1246/cl.2009.182
10.1021/ic802052u
10.1021/ja054791m
10.1021/ja0486824
10.1021/ic020731v
10.1021/ar900240w
10.1021/ar9001526
10.1002/ange.200906439
10.1002/anie.200906439
10.1021/ic100075k
10.1021/ja8034043
10.1002/chem.200902603
10.1021/ic902024s
10.1246/cl.2009.702
10.1021/ic9017486
10.1021/ja9034686
The overall structure of the seven‐coordinate RuIVdimeric species is μ‐(HOHOH)[RuIV(bda)(pic)2]2(PF6)3⋅2 H2O.
10.1021/ic900737q
In aqueous media mixed with acetonitrile 1H NMR revealed that1 a–care almost 100 % coordinated with MeCN. The HRMS signal of RuII(pda)L2–NCMe is nonetheless very weak relative to the signal of the six‐coordinate [RuII(pda)L2] (see details in the Supporting Information). The same holds for [RuII(bda)(pic)2].
All relevant references regarding the computational methods can be found in the Supporting Information.
10.1021/ic701574j
The difference between the minimized electronic energy of a free ligand and the electronic energy of the conformation a ligand assumes in a Ru complex (single‐point); see also the Supporting Information.
In the X‐ray crystal structure of2 the O1‐Ru‐O2 angle is 122.99°; the calculated value is very close to this value.[6a]
L. Duan L. Sun et al. unpublished results.
10.1021/j100266a013
For clarity we consider the formal oxidation states of Ru taking into account the actual electron distribution (obtained by DFT) where necessary.
10.1021/jp025853n
10.1021/jp811388w
10.1039/b009770p
We made use of in‐solvent Born–Haber cycle as described in reference [19] and our earlier study.[6a]See details in the Supporting Information.
For clarity of comparison with pda ΔEL(bda) was calculated with respect to freecis‐bda.
Calculated torsion angles are in agreement with those in the X‐ray crystal structure of the seven‐coordinate RuIVOH dimeric intermediate from reference [8b].
Already such metal ions as CuII(ionic radius of 0.73 Å) and ZnII(ionic radius of 0.74 Å) are considered too small for pda; see reference [10].
WNA mechanism for an Mn porphyrin model complex:
10.1021/ic700940x
10.1021/ja901139r
The normal vibrational mode associated with the single imaginary frequency exhibits proton‐coupled formation of RuIIIOOH. A scan of the intrinsic reaction coordinate proved connectivity of the WNA TS with proper near‐ and after‐attack complexes.
10.1021/ja064611o
10.1107/S0567739476001551

Dates

Type	When
Created	14 years, 8 months ago (Dec. 9, 2010, 11:32 a.m.)
Deposited	1 year, 10 months ago (Oct. 16, 2023, 9:58 p.m.)
Indexed	1 year, 10 months ago (Oct. 17, 2023, 5:36 p.m.)
Issued	14 years, 8 months ago (Dec. 9, 2010)
Published	14 years, 8 months ago (Dec. 9, 2010)
Published Online	14 years, 8 months ago (Dec. 9, 2010)
Published Print	14 years, 7 months ago (Jan. 10, 2011)

Funders 0

None

BibTeX

@article{Tong_2010, title={Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium‐Catalyzed Water Oxidation}, volume={123}, ISSN={1521-3757}, url={http://dx.doi.org/10.1002/ange.201005141}, DOI={10.1002/ange.201005141}, number={2}, journal={Angewandte Chemie}, publisher={Wiley}, author={Tong, Lianpeng and Duan, Lele and Xu, Yunhua and Privalov, Timofei and Sun, Licheng}, year={2010}, month=dec, pages={465–469} }

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