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Chloride, Alkoxide, or Silicon: The Bridging Ligand Dictates the Spin State in Dicobalt Expanded Pincer Complexes.
Organometallics
January 2025
Organic Chemistry and Catalysis, Institute for Sustainable and Circular Chemistry, Faculty of Science, Utrecht University, Universiteitsweg 99, 3584 CG Utrecht, The Netherlands.
We report the synthesis and characterization of a series of high- and low-spin dicobalt complexes of the PNNP expanded pincer ligand. Reacting this dinucleating ligand in its neutral form with two equiv of CoCl(tetrahydrofuran) yields a high-spin dicobalt complex featuring one Co inside and one Co outside of the dinucleating pocket. Performing the same reaction in the presence of two equivalents of KOtBu provides access to a high-spin dicobalt complex wherein both Co centers are bound within the PNNP pocket, and this complex also features a bridging OtBu ligand.
View Article and Find Full Text PDFImproved Ammonia Synthesis and Energy Output from Zinc-Nitrate Batteries by Spin-State Regulation in Perovskite Oxides.
J Am Chem Soc
January 2025
The Key Laboratory of Synthetic and Biological Colloids, Ministry of Education, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, China.
Electrocatalytic nitrate reduction to ammonia (eNRA) is a promising route toward environmental sustainability and clean energy. However, its efficiency is often limited by the slow conversion of intermediates due to spin-forbidden processes. Here, we introduce a novel A-site high-entropy strategy to develop a new perovskite oxide (LaPrNdBaSr)CoO (LPNBSC) for eNRA.
View Article and Find Full Text PDFDisruption of a potential disulfide bond of Cys65-Cys141 on the structure and stability of globin X from zebrafish.
Phys Chem Chem Phys
January 2025
School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001, China.
Globin X is a newly discovered member of the globin family, while its structure and function are not fully understood. In this study, we performed protein modelling studies using Alphafold3 and molecular dynamics simulations, which suggested that the protein adopts a typical globin fold, with the formation of a potential disulfide bond of Cys65 and Cys141. To elucidate the role of this unique disulfide in protein structure and stability, we constructed a double mutant of C65S/C141S by mutating the two cysteine residues to serine.
View Article and Find Full Text PDFProton-Induced Switching of Paramagnetism: Reversible Conversion between a Low and High Spin Co Center within a Heterobimetallic Core.
J Am Chem Soc
January 2025
Department of Chemistry, 1102 Natural Sciences II, University of California, Irvine, California 92697, United States.
The development of molecular species with switchable magnetic properties has been a long-standing challenge in chemistry. One approach involves binding an analyte, such as protons, to a compound to trigger a change in magnetism. Transition metal complexes have been targeted for this type of magnetic modulation because they can undergo changes in their spin states.
View Article and Find Full Text PDFExploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration.
J Chem Phys
January 2025
Université Paris-Saclay, UVSQ, CNRS, GEMaC, 45 Avenue des Etats Unis, 78035 Versailles, France.
Among the large family of spin-crossover (SCO) solids, recent investigations focused on polynuclear SCO materials, whose specific molecular configurations allow the presence of multi-step transitions and elastic frustration. In this contribution, we develop the first elastic modeling of thermal and dynamical properties of trinuclear SCO solids. For that, we study a finite SCO open chain constituted of successive elastically coupled trinuclear (A=B=C) blocks, in which each site (A, B, and C) may occupy two electronic configurations, namely, low-spin (LS) and high-spin (HS) states, accompanied with structural changes.
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