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Showing 1 to 20 of 31 for “"model complexes"”.
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Hydrides in [FeFe]-hydrogenase model complexes
The student, Michaela Carlson, submitted this Dissertation for approval on 2018-04-17 at 10:07.
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Hydrogen production from model complexes of the [FeFe]- and [NiFe]-hydrogenase active sites
… chemists have focused on the reactivity of models for the [FeFe]- or [NiFe]- hydrogenases in hopes of understanding of how Nature tunes these first-row transition metals into phenomenal catalysts. Interestingly, active site models for the [FeFe]-hydrogenases were unknowingly present before …
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Model complexes for active sites of diiron metalloproteins, dioxygen reactivity and water effects
… of [Fe₂...CR)]³⁺ and [Fe₂...CR)]³⁺ Complexes with Carboxylate-Rich Metal Coordination Environment as Models for Diiron Centers in Oxygen-Dependent Non-Heme Enzymes. Utilizing hydrogen bonding interactions and sterically bulky carboxylates, synthetic routes were developed to prepare …
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Zinc enzyme model complexes with Ligands containing a N2S Donor Set and their methylating reactions
… used for the syntheses of 47 new zinc <br>enzyme model complexes. These complexes have been characterized and compared <br>by IR and NMR spectroscopy, 14 of them with single crystal structure analysis. <br>9 of the mononuclear tetrahedral N2S2 coordinated zinc complexes have been <br>investigated …
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Hydrogen Production From Model Complexes of the [iron-Iron]- and [nickel-Iron]-Hydrogenase Active Sites
Unlike the [FeFe]-hydrogenases, model complexes for the [NiFe]-hydrogenases were unknown prior to the crystal structure in 1996. However, most synthetic efforts focused on structural models for the active site, and neglected the catalytically imperative hydride ligand. Thus, we sought a nickel-iron …
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Mono- and Dinuclear Nonheme Iron Model Complexes: O-O Bond Activation, Structural Characterization and Reactivity Study
… reactivities of mono- and dinuclear nonheme iron model complexes were investigated. In Chapters 2 and 3, O-O bond activation of H2O2 by the dinuclear complexes [(FeIII2(μ-O)(μ-OH)L2]3+ (1A) and [(FeIII2(μ-OH)2L2]4+ (2A), L = tris(3,5-di-methyl-4-methoxypyridyl-2-methyl)amine, to form the …
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Synthesis, spectroscopy, and electrochemistry of hydrogenase mimics
… to catalyze the HER at fast rates. The study of model complexes allows for better understanding of the mechanism by which H2ases operate because these complexes can be thoroughly investigated crystallographically, spectroscopically, and electrochemically. The NiFe-H2ases are proposed to catalyze …
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Hydrogenase Models and Studies Based on Iron Carbonyl Chelate Complexes
New routes to Fe2(SR)2(CO)4L2 complexes have been elucidated, starting from the CO-free iron sources of FeCl2 or iron powder. Such routes utilize oxidative carbonylation, reductive carbonylation, or comproportionation. The routes readily allow isotopic-labeling of model complexes with 57Fe for …
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Synthetic Molecular Models for the Oxygen Reduction Active Sites in Heteroatom-Doped Graphitic Electrocatalysts: Linking Heterogeneous and Homogeneous Electrocatalysis
… properties and reactivity of several Fe-N4 complexes as potential model complexes for the sites in iron- and nitrogen-doped carbon (Fe-N-C) catalysts and as platforms for elucidating catalyst design principles relevant to both homogeneous non-aqueous and heterogeneous aqueous ORR …
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ΚΒΑΝΤΟΧΗΜΙΚΗ ΚΑΙ ΠΕΙΡΑΜΑΤΙΚΗ ΜΕΛΕΤΗ ΤΗΣ ΔΟΜΗΣ ΚΑΙ ΤΩΝ ΦΑΙΝΟΜΕΝΩΝ ΥΠΕΡΑΝΤΑΛΛΑΓΗΣΔΙΚΕΝΤΡΙΚΩΝ D9:D9 ΜΑΓΝΗΤΙΚΩΝ ΣΥΣΤΗΜΑΤΩΝ ΜΕ ΓΕΦΥΡΕΣ ΕΚΤΕΤΑΜ...
NINE COMPLEXES OF THE FORMULA [CU(AMINE)12(M-DTTA) CU(AMINE)12](CLO4)2 HAVE BEEN STUDIED WHERE DTTA=DITHIOTEREPHTHALIC ACID. THE SPECTROSCOPIC (IR, UV-VIS) AND EPR STUDIES VERIFIED THE LOCAL CHROMOPHORE STRUCTURES AS DISTORTED OCTAHEDRALOR DISTORTED SQUARE PLANAR ONES. MAGNETIC MEASUREMENTS ON TWO …
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The Molybdenum Cofactor: Modeling the Swiss Army Knife of Metabolic Diversity
… this dissertation has synthesized seven model complexes designed to explore questions pertinent to Mo cofactor (Moco) enzymes. Structural and electronic differences between quinoxaline and pterin based models and how those differences affect reactivity studies are discussed, pterin …
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Synthesis And Characterization Of Nickel Complexes With Relevance To Nickel Acireductone Dioxygenase And Nickel Superoxide Dismutase
… research presents an investigation of synthetic model complexes with relevance to the active site of Ni(II) acireductone dioxygenase (Ni-ARD) and Ni(II) superoxide dismutase (Ni-SOD). Acireductone dioxygenases (ARDs) are a unique set of enzymes found in the methionine salvage pathway that …
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A combined approach of electronic structure calculations and spectroscopy for elucidating reaction mechanisms in organic and bioinorganic systems
… FTIR spectra for a family of [FeFe]-hydrogenase model complexes. Further, the Mulliken charge distribution across the Fe centres are compared for di�erent dithiolate bridge groups and PMe3 ligand positions. In the pursuit of understanding the protonation mechanism of [FeFe]-hydrogenases, …
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The detection of nitric oxide and its reactivity with transition metal thiolate complexes
… reactivity of NO with transition metal thiolate model complexes. Our explorations in this field have yielded unique nickel and cobalt nitrosyl species with atypical electronic and structural parameters. These studies have suggested intermediates for the more biologically relevant iron nitrosyl …
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Spectroscopic Characterization of H93G Myoglobin Cavity Mutant As A Versatile Protein Scaffold For Modeling Native Heme Iron Coordination Structures and Investigation of the Structure and Mechanism of the Dual-Function Enzyme, Amphitrite Ornata Dehaloperoxidase
… heme iron coordination unit in proteins. H93G Mb complexes with different exogenous ligands have been successfully prepared as models for native heme iron active sites ligated by proximal His (imidazole), Lys (amines), seleno-Cys (selenols) and Met (thioethers). Particularly, a variety of accurate …
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Surface Characteristics of Silica Polyamine Composites
… of coordination environments present. The use of model complexes further clarified the complexes forming on the composite surfaces.</p> <p>Silica surfaces, including those of composite materials, are sensitive to alkaline conditions. Composite surface modifications such as the silanization step of …
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Surface Characteristics of Silica Polyamine Composites
… of coordination environments present. The use of model complexes further clarified the complexes forming on the composite surfaces.</p> <p>Silica surfaces, including those of composite materials, are sensitive to alkaline conditions. Composite surface modifications such as the silanization step of …
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Computational Insights Into The Oxygen Evolving Complex Of Photosystem ΙΙ
… water splitting reaction. The OEC is a model system for bio-inspired artificial systems to use solar energy to pull electrons from water to produce fuel. The OEC goes through a cycle of 5 S states storing 4 holes, via electron transfer to P680+, the primary electron donor in PSII to …
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Multiscale Modeling of Biomolecular Complexes
Macromolecular complexes carry out cellular processes that span many different length and time scales. Central to their function are both large-scale conformational changes, and atomic-atomic scale events. Molecular dynamics (MD) simulations are well suited to study the structural dynamics of such …
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