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Articles by Sven Rau
Tailored GAFF Parameters for Pentamethylcyclopentadienyl Rh(I/III) Complexes with α-Diimine Ligands: Validation and Solvation Studies
The aim of this work is to develop fully covalently bonded models of Rh I -bpy and Rh III -bpy, which are transferable to analogous complexes with α-diimine ligands. We optimize force field parameters compatible with GAFF/GAFF2 to ensure compatibility with the Amber suite and take advantage of its optimized code and extensive analysis toolkit.
Tailored GAFF Parameters for Pentamethylcyclopentadienyl Rh(I/III) Complexes with α-Diimine Ligands: Validation and Solvation Studies
The Journal of Physical Chemistry B Cite this: J. Phys. Chem. B 2025, XXXX, XXX Click to copy citationCitation copied! . This publication is licensed under CC-BY 4.0 . You are free to share (copy and redistribute) this article in any medium or format and to adapt (remix, transform, and build upon) the material for any purpose, even commercially within the parameters below: Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator.
An Increase in the Rigidity of the Environment Favors MLCT over the MC State in [Ru(bpy)2(Nicotine)2](Cl)2: A Case Study of Photolabile Ligands
Introduction Click to copy section linkSection link copied! Ru(II) complexes with photolabile ligands have gained significant attention in recent years as model systems to understand light-driven ligand dissociation reactions. (1−3) The light-induced ligand release from the complexes is key to a broad range of applications, e.g., in drug delivery, photodynamic therapy, sensing, solar energy conversion, and fabrication of molecular devices.
An Increase in the Rigidity of the Environment Favors MLCT over the MC State in [Ru(bpy)2(Nicotine)2](Cl)2: A Case Study of Photolabile Ligands
Introduction Click to copy section linkSection link copied! Ru(II) complexes with photolabile ligands have gained significant attention in recent years as model systems to understand light-driven ligand dissociation reactions. (1−3) The light-induced ligand release from the complexes is key to a broad range of applications, e.g., in drug delivery, photodynamic therapy, sensing, solar energy conversion, and fabrication of molecular devices.
Active Molecular Units in Metal Organic Frameworks for Artificial Photosynthesis
Active Molecular Units in Metal Organic Frameworks for Artificial Photosynthesis Metal organic frameworks (MOFs) are polymeric solid-state coordination compounds that can link photoactive and catalytically active molecular entities that maintain their activity and mechanism within the 3D structure, resembling the enzyme complex in natural photosynthesis.
In celebration of the 60th birthday of Rhett Kempe
Laudatio In celebration of the 60th birthday of Rhett Kempe First published: 25 June 2024 No abstract is available for this article.
Back Cover: Multiple Triplet Metal‐Centered Jahn‐Teller Isomers Determine Temperature‐Dependent Luminescence Lifetimes in [Ru(bpy)3]2+ (Angew. Chem. Int. Ed. 48/2023)
David Hernández-Castillo Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria Doctoral School in Chemistry (DoSChem), University of Vienna, Währinger Straße 42, 1090 Vienna, Austria Search for more papers by this author
Prediction of strong solvatochromism in a molecular photocatalyst
Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Multiple Triplet Metal‐Centered Jahn‐Teller Isomers Determine Temperature‐Dependent Luminescence Lifetimes in [Ru(bpy)3]2+
Introduction Ruthenium (Ru) polypyridine complexes displaying long luminiscence lifetimes are essential in many research areas, ranging from renewable energy including evolution,1, 2 CO2 reduction,3, 4 and dye-sensitized solar cells,5 to photoredox synthetic organic catalysis6 and photodynamic therapy.7 The lifetime of the luminescent state is determined by competing deactivation reactions from the lowest triplet electronic state, which for such complexes is of metal-to-ligand charge-transfer...
Block copolymer micelles as efficient colloidal photosensitizers in light-driven hydrogen evolution reaction / HER
Block copolymer micelles as efficient colloidal photosensitizers in light-driven hydrogen evolution reaction / HER Jonas Eichhorn, Benedikt Bagemihl, Patricia Hofmann, Sven Rau, Carsten Streb and Felix Helmut Schacher Abstract Light-driven hydrogen evolution is one key process in the development of sustainable energy schemes.
Not that innocent - ammonium ions boost homogeneous light-driven hydrogen evolution
Not that innocent – ammonium ions boost homogeneous light-driven hydrogen evolution†‡ You have access to this article Please wait while we load your content... Something went wrong. Try again?
Structural and reactivity insights into covalently linked Cu(I) complex-Anderson polyoxometalates
The synthesis, crystallographic analysis and full characterization of the Cu(I) complex-functionalized Anderson polyoxomolybdate anions (nBu4N)[MMo6O18((OCH2)3CNCH(C47H37N2P2OCu)2] (M = Mn3+, Fe3+, Co3+) is reported. For the first time, direct crystallographic evidence for the covalent attachment of a photoactive metal complex to an organo-functionalized polyoxometalate is obtained.
CuAAC click reactions for the design of multifunctional luminescent ruthenium complexes
CuAAC (Cu( ) catalyzed azide–alkyne cycloaddition) click chemistry has emerged as a versatile tool in the development of photoactive ruthenium complexes with multilateral potential applicability. In this contribution we discuss possible synthetic approaches towards CuAAC reactions with ruthenium( ) polypyridine complexes and their differences with respect to possible applications. We focus on two main application possibilities of the click-coupled ruthenium assemblies.
CuAAC Click Reactions for the Design of Multifunctional Luminescent Ruthenium Complexes
CuAAC (Cu(I) catalyzed azide-alkyne cycloaddition) click chemistry emerged as a versatile tool in the development of photoactive ruthenium complexes with multilateral potential applicability. In this contribution we discuss possible synthetic approaches towards CuAAC reactions with ruthenium(II) polypyridine complexes and their differences with respect to possible applications. We focus on two main application possibilities of the click-coupled ruthenium assemblies.
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