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Synthesis, Structure, and Redox Reactivity of Ni Complexes Bearing a Redox and Acid-Base Non-innocent Ligand with Ni, Ni, and Ni Formal Oxidation States.
J Am Chem Soc
January 2025
Department of Chemistry and Nano Science, Ewha Womans University, Seoul 03760, Korea.
A series of Ni complexes bearing a redox and acid-base noninnocent tetraamido macrocyclic ligand, H-(TAML-4) {H-(TAML-4) = 15,15-dimethyl-5,8,13,17-tetrahydro-5,8,13,17-tetraaza-dibenzo[]cyclotridecene-6,7,14,16-tetraone}, with formal oxidation states of Ni, Ni, and Ni were synthesized and characterized structurally and spectroscopically. The X-ray crystallographic analysis of the Ni complexes revealed a square planar geometry, and the [Ni(TAML-4)] complex with the formal oxidation state of Ni was characterized to be [Ni(TAML-4)] with the oxidation state of the Ni ion and the one-electron oxidized TAML-4 ligand, TAML-4. The Ni oxidation state and the TAML-4 radical cation ligand, TAML-4, were supported by X-ray absorption spectroscopy and density functional theory calculations.
View Article and Find Full Text PDFTheory of photosynthetic membrane influence on B800-B850 energy transfer in the LH2 complex.
Biophys J
January 2025
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom. Electronic address:
Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction centre proteins where charge separation occurs. In photosynthetic purple bacteria, these complexes are embedded within the cell membrane, with lipid composition affecting complex clustering, thereby impacting inter-complex energy transfer. However, the impact of the lipid bilayer on intra-complex excitation dynamics is less understood.
View Article and Find Full Text PDFNearly Barrierless Four-Hole Water Oxidation Catalysis on Semiconductor Photoanodes with High Density of Accumulated Surface Holes.
J Am Chem Soc
January 2025
Key Laboratory of Photochemistry, Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.
The sluggish water oxidation reaction (WOR) is considered the kinetic bottleneck of artificial photosynthesis due to the complicated four-electron and four-proton transfer process. Herein, we find that the WOR can be kinetically nearly barrierless on four representative photoanodes (i.e.
View Article and Find Full Text PDFEffect and mechanism of the moisture content on the kinetic retardation of LNAPL pollutant migration by the capillary zone.
J Hazard Mater
January 2025
College of Water Sciences, Beijing Normal University, Beijing 100875, China; Engineering Research Center of Groundwater Pollution Control and Remediation, Ministry of Education, Beijing Normal University, Beijing 100875, China.
Light nonaqueous-phase liquids (LNAPLs) are the main source of organic pollution in soil and groundwater environments. The capillary zone, with varying moisture contents, is the last barrier against the infiltration of LNAPL pollutants into groundwater and plays an important role in their migration and transformation. However, the effect and mechanism of the moisture content in the capillary zone on LNAPL pollutant migration are still unclear.
View Article and Find Full Text PDFExperiment-Guided Refinement of Milestoning Network.
J Chem Theory Comput
January 2025
Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, P.R. China.
Milestoning is an efficient method for calculating rare event kinetics by constructing a continuous-time kinetic network that connects the reactant and product states. Its accuracy depends on both the quality of the underlying force fields and the trajectory sampling. The sampling error can be effectively controlled through various methods.
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