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Capturing the Role ...
Capturing the Role of Explicit Solvent in the Dimerization of Ru-V(bda) Water Oxidation Catalysts
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- Zhan, Shaoqi (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden
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- Mårtensson, Daniel (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden
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- Purg, Miha (författare)
- Uppsala universitet,Biokemi
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- Kamerlin, Shina C. Lynn, 1981- (författare)
- Uppsala universitet,Biokemi
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- Ahlquist, Mårten S. G., 1979- (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Sch Biotechnol, Div Theoret Chem & Biol, S-10691 Stockholm, Sweden
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(creator_code:org_t)
- 2017-05-11
- 2017
- Engelska.
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Ingår i: Angewandte Chemie International Edition. - : Wiley-VCH Verlagsgesellschaft. - 1433-7851 .- 1521-3773. ; 56:24, s. 6962-6965
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- A ground-breaking empirical valence bond study for a soluble transition-metal complex is presented. The full reaction of catalyst monomers approaching and reacting in the Ru-V oxidation state were studied. Analysis of the solvation shell in the reactant and along the reaction coordinate revealed that the oxo itself is hydrophobic, which adds a significant driving force to form the dimer. The effect of the solvent on the reaction between the prereactive dimer and the product was small. The solvent seems to lower the barrier for the isoquinoline (isoq) complex while it is increased for pyridines. By comparing the reaction in the gas phase and solution, the proposed p-stacking interaction of the isoq ligands is found to be entirely driven by the water medium.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Nyckelord
- diradical coupling reaction
- empirical valence bond
- hydrophobic oxo
- solvation effect
- water oxidation
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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