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Quantitative Cu Counting Methodologies for Cu/SSZ-13 Selective Catalytic Reduction Catalysts by Electron Paramagnetic Resonance Spectroscopy

Here, two Cu/SSZ-13 selective catalytic reduction (SCR) catalysts with distinct Si/Al ratios and isolated Z2Cu and ZCuOH distributions are prepared for in situ electron paramagnetic resonance (EPR) spectroscopic studies. These in situ studies include dehydration, titration of dehydrated samples with NO+O 2 and NH 3 , titration of NH 3 saturated samples with NO+O 2 , and finally steady-state standard NH 3 -SCR reaction. During dehydration, EPR active hydrated ZCuOH loses H 2 O ligands and becomes EPR silent due to a pseudo Jahn-Teller effect; a portion of ZCuOH also undergoes autoreduction to ZCu(I) species, a process that also induces EPR invisibility. During NO+O 2 treatment of dehydrated samples, ZCu(I) species are oxidized to Cu(II)-NO 3 - species, regaining EPR visibility. During NH3 titration, EPR silent dehydrated ZCuOH can also regain EPR visibility by coordinating with NH 3 ligands. During NO+O 2 titration of NH 3 -saturated samples, EPR active Cu contents first decrease due to Cu(II) reduction to Cu(I), and then increase due to Cu(II)-NO 3 - species formation. However, the Cu(II)-NO 3 - formation chemistry is substantially slower for the Si/Al = 36 catalyst. In steady-state SCR studies, the EPR active content decreases with increasing temperature in the kinetically controlled low-temperature regime and becomes largely invariant in mass-transfer limited regime. Importantly, Cu sites in the SCR more active Si/Al = 6 catalyst display substantially higher EPR visibility than the SCR less active Si/Al = 36 catalyst at any reaction temperatures tested. The higher Cu loading for the former catalyst is believed to be key for this difference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Highly Ordered Nitroxide Side Chain for Distance Mapping and Monitoring Slow Structural Fluctuations in Proteins

Abstract Site-directed spin labeling electron paramagnetic resonance (SDSL-EPR) is an established tool for exploring protein structure and dynamics. Although nitroxide side chains attached to a single cysteine via a disulfide linkage are commonly employed in SDSL-EPR, their internal flexibility complicates applications to monitor slow internal motions in proteins and to structure determination by distance mapping. Moreover, the labile disulfide linkage prohibits the use of reducing agents often needed for protein stability. To enable the application of SDSL-EPR to the measurement of slow internal dynamics, new spin labels with hindered internal motion are desired. Here, we introduce a highly ordered nitroxide side chain, designated R9, attached at a single cysteine residue via a non-reducible thioether linkage. The reaction to introduce R9 is highly selective for solvent-exposed cysteine residues. Structures of R9 at two helical sites in T4 Lysozyme were determined by X-ray crystallography and the mobility in helical sequences was characterized by EPR spectral lineshape analysis, Saturation Transfer EPR, and Saturation Recovery EPR. In addition, interspin distance measurements between pairs of R9 residues are reported. Collectively, all data indicate that R9 will be useful for monitoring slow internal structural fluctuations, and applications to distance mapping via dipolar spectroscopy and relaxation enhancement methods are anticipated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Elucidating Electron Storage and Distribution within the Pentaheme Scaffold of Cytochrome c Nitrite Reductase (NrfA)

Cytochrome c nitrite reductases (CcNIR or NrfA) play important roles in the global nitrogen cycle by conserving the usable nitrogen in the soil. Here, the electron storage and distribution properties within the pentaheme scaffold of Geobacter lovleyi NrfA were investigated via EPR spectroscopy coupled with chemical titration experiments. Initially, a chemical reduction method was established to sequentially add electrons to the fully oxidized protein, one equivalent at a time. The step–by–step reduction of the hemes was then followed using UV–Vis and EPR spectroscopy. EPR–spectral simulations elucidate the sequence of heme reduction within the pentaheme scaffold, and identify the signals of all five hemes in the EPR spectra. Electrochemical experiments ascertain the reduction potentials for each heme, observed in a narrow +11 (Heme 5) to –212 mV (Heme 3) range (vs SHE). Based on quantitative analysis/simulation of the EPR data, we demonstrate that Hemes 4 and 5 are reduced first (before the active site Heme 1) and serve the purpose of an electron storage unit within the protein. To probe the role of the central Heme 3, a H108M NrfA variant was generated where the reduction potential of Heme 3 is shifted positively (from –212 mV to +29 mV). Here, the H108M mutation significantly impacts the distribution of electrons within the pentaheme scaffold and the reduction potentials of the hemes, reducing the catalytic activity of the enzyme to 3% compared to wild–type. We propose that this is due to Heme 3’s important role as an electron gateway in the wild–type enzyme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Glycerol Binding at the Narrow Channel of Photosystem II Stabilizes the Low-Spin S 2 State of the Oxygen-Evolving Complex

The oxygen-evolving complex (OEC) of photosystem II (PSII) cycles through redox intermediate states S i (i = 0–4) during the photochemical oxidation of water. The S 2 state involves an equilibrium of two isomers including the low-spin S 2 (LS-S 2 ) state with its characteristic electron paramagnetic resonance (EPR) multiline signal centered at g = 2.0, and a high-spin S 2 (HS-S 2 ) state with its g = 4.1 EPR signal. The relative intensities of the two EPR signals change under experimental conditions that shift the HS-S 2 /LS-S 2 state equilibrium. Here, we analyze the effect of glycerol on the relative stability of the LS-S 2 and HS-S 2 states when bound at the narrow channel of PSII, as reported in an X-ray crystal structure of cyanobacterial PSII. Our quantum mechanics/molecular mechanics (QM/MM) hybrid models of cyanobacterial PSII show that the glycerol molecule perturbs the hydrogen-bond network in the narrow channel, increasing the pK a of D1-Asp61 and stabilizing the LS-S 2 state relative to the HS-S 2 state. Here, the reported results are consistent with the absence of the HS-S 2 state EPR signal in native cyanobacterial PSII EPR spectra and suggest that the narrow water channel hydrogen-bond network regulates the relative stability of OEC catalytic intermediates during water oxidation.

59 BASIC BIOLOGICAL SCIENCES↗

Investigating Cu-Site Doped Cu–Sb–S Nanoparticles Using Photoelectron and Electron Paramagnetic Resonance Spectroscopy

Tetrahedrite (Cu 12 Sb 4 S 13 ) and famatinite (Cu 3 SbS 4 ) are good candidates for green energy applications because they possess promising thermoelectric and photovoltaic properties as well as contain earth-abundant and nontoxic constituents. Herein, X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), and electron paramagnetic resonance spectroscopy (EPR) methods examined inherent electronic properties and interatomic magnetic interactions of Cu-site doped tetrahedrite and famatinite nanomaterials. An energy-efficient modified polyol method was utilized for the synthesis of tetrahedrite and famatinite nanoparticles doped on the Cu-site with Zn, Fe, Ni, Mn, and Co. This is the first parallel study of tetrahedrite and famatinite nanomaterials with XPS, UPS, and EPR methods alongside a systematic analysis of dopant-dependent effects on the electronic structure and magnetic interactions for each material. XPS showed that the Cu and Sb species in tetrahedrite and famatinite possess different oxidation states, while UPS characterization reveals larger dopant-dependent shifts in the work function for tetrahedrite nanoparticles (4.21 to 4.79 eV) than for famatinite nanoparticles (4.57 to 4.77 eV). Finally, all famatinite nanoparticles display an EPR signal, indicating trace amounts of paramagnetic Cu(II) present below the detection limit of XPS. For tetrahedrite, EPR signatures were observed only for the Zn-doped and Mn-doped nanoparticles, suggesting signal broadening from Cu–Cu spin exchange or spin–lattice relaxation. This study demonstrates the complementary nature of XPS and EPR techniques for studying the oxidation states of metals in solid-state nanomaterials. Comparing the electronic and magnetic properties of tetrahedrite and famatinite while studying the impact of dopant incorporation will guide future endeavors in designing sustainable, high-performance materials for renewable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Zn acceptors in β-Ga 2 O 3 crystals

Electron paramagnetic resonance (EPR) is used to identify and characterize neutral zinc acceptors in Zn-doped β-Ga 2 O 3 crystals. Two EPR spectra are observed at low temperatures, one from Zn ions at tetrahedral Ga(1) sites (the $Zn$$^{0}_{Ga 1}$ acceptor) and one from Zn ions at octahedral Ga(2) sites (the $Zn$$^{0}_{Ga 2}$ acceptor). These Zn acceptors are small polarons, with the unpaired spin localized in each case on a threefold coordinated oxygen O(I) ion adjacent to the Zn ion. Resolved hyperfine interactions with neighboring 69 Ga and 71 Ga nuclei allow the EPR spectra from the two acceptors to be easily distinguished: $Zn$$^{0}_{Ga 1}$ acceptors interact equally with two Ga(2) ions and $Zn$$^{0}_{Ga 2}$ acceptors interact unequally with a Ga(1) ion and a Ga(2) ion. The as-grown crystals are compensated, with the Zn ions initially present as singly ionized acceptors ($Zn$$^{-}_{Ga 1}$ and $Zn$$^{-}_{Ga 2}$). Exposing a crystal to 325 nm laser light, while being held at 140 K, primarily produces neutral $Zn$$^{0}_{Ga 2}$ acceptors when photoinduced holes are trapped at $Zn$$^{-}_{Ga 2}$ acceptors. This suggests that there may be significantly more Zn ions at Ga(2) sites than at Ga(1) sites. Warming the crystal briefly to room temperature, after removing the light, destroys the EPR spectrum from the shallower $Zn$$^{0}_{Ga 2}$ acceptors and produces the EPR spectrum from the more stable $Zn$$^{0}_{Ga 1}$ acceptors. Furthermore, the $Zn$$^{0}_{Ga 2}$ acceptors decay in the 240–260 K region with a thermal activation energy near 0.65 eV, similar to $Mg$$^{0}_{Ga 2}$ acceptors, whereas the slightly deeper $Zn$$^{0}_{Ga 1}$ acceptors decay close to room temperature with an approximate thermal activation energy of 0.78 eV.

36 MATERIALS SCIENCE↗

Low-temperature trapping of N 2 reduction reaction intermediates in nitrogenase MoFe protein–CdS quantum dot complexes

The biological reduction of N 2 to ammonia requires the ATP-dependent, sequential delivery of electrons from the Fe protein to the MoFe protein of nitrogenase. It has been demonstrated that CdS nanocrystals can replace the Fe protein to deliver photoexcited electrons to the MoFe protein. Herein, light-activated electron delivery within the CdS:MoFe protein complex was achieved in the frozen state, revealing that all the electron paramagnetic resonance (EPR) active E-state intermediates in the catalytic cycle can be trapped and characterized by EPR spectroscopy. Prior to illumination, the CdS:MoFe protein complex EPR spectrum was composed of a S = 3/2 rhombic signal (g = 4.33, 3.63, and 2.01) consistent with the FeMo-cofactor in the resting state, E 0 . Illumination for sequential 1-h periods at 233 K under 1 atm of N 2 led to a cumulative attenuation of E 0 by 75%. This coincided with the appearance of S = 3/2 and S = 1/2 signals assigned to two-electron (E 2 ) and four-electron (E 4 ) reduced states of the FeMo-cofactor, together with additional S = 1/2 signals consistent with the formation of E 6 and E 8 states. Simulations of EPR spectra allowed quantification of the different E-state populations, along with mapping of these populations onto the Lowe–Thorneley kinetic scheme. The outcome of this work demonstrates that the photochemical delivery of electrons to the MoFe protein can be used to populate all of the EPR active E-state intermediates of the nitrogenase MoFe protein cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electron paramagnetic resonance dose measurements in teeth of tissue donors to the United States Transuranium and Uranium Registries

Abstract The United States Transuranium and Uranium Registries (USTUR) is a research program that studies actinide biokinetics in occupationally exposed individuals with known intakes of these elements. Electron paramagnetic resonance (EPR) in tooth enamel was applied to reconstruct external doses of nine USTUR registrants. Only in two cases there is a reasonable agreement between the EPR-measured dose and the worksite external dose record. For two registrants, high EPR doses can be explained by possible cancer radiotherapy. For the remaining five cases, EPR doses significantly exceed official occupational doses with no plausible explanation for the observed discrepancy. More EPR dose measurements need to be done to explain this anomaly.

Environmental Sciences & Ecology↗

Electron Paramagentic Resonance Investigation of Mechanism of Light- and Elevated-Temperature-Induced Degradation in Ga-doped Cz Si

We report on the electron paramagnetic resonance (EPR) spectra recorded at 6 K for Ga-doped Czochralski (Cz) Si in the initial stages of light- and elevated-temperature-induced degradation (LeTID). We show that the narrow-range EPR spectrum depends on the duration of simultaneous heat and light exposure. After prolonged LeTID, the EPR intensity increases at ~334 mT. The EPR signature at ~334 mT is characteristic of Si dangling bonds, and the increase in the dangling bond density can be attributed to the bulk and not the surface. Additionally, we show that the inverse of the minority carrier lifetime in Ga-doped Cz Si samples, measured by quasi-steady-state photoconductance (QSSPC) decay, correlates with the increase in the intensity of the Si dangling bond signal measured by EPR. Based on these observations, we put forth a hypothesis connecting H to LeTID and the corresponding defect structure.

Cz Si↗

Capacities of Entanglement Distribution From a Central Source

Distribution of entanglement is an essential task in quantum information processing and the realization of quantum networks. In our work, we theoretically investigate the scenario where a central source prepares an N -partite entangled state and transmits each entangled subsystem to one of N receivers through noisy quantum channels. The receivers are then able to perform local operations assisted by unlimited classical communication to distill target entangled states from the noisy channel output. In this operational context, we define the EPR distribution capacity and the GHZ distribution capacity of a quantum channel as the largest rates at which Einstein-Podolsky-Rosen (EPR) states and Greenberger-Horne-Zeilinger (GHZ) states can be faithfully distributed through the channel, respectively. We establish lower and upper bounds on the EPR distribution capacity by connecting it with the task of assisted entanglement distillation. We also construct an explicit protocol consisting of a combination of a quantum communication code and a classical-post-processing-assisted entanglement generation code, which yields a simple achievable lower bound for generic channels. As applications of these results, we give an exact expression for the EPR distribution capacity over two erasure channels and bounds on the EPR distribution capacity over two generalized amplitude damping channels. We also bound the GHZ distribution capacity, which results in an exact characterization of the GHZ distribution capacity when the most noisy channel is a dephasing channel.

42 ENGINEERING↗

Homoleptic Uranium–Bis(acyl)phosphide Complexes

Here, the first uranium bis(acyl)phosphide (BAP) complexes were synthesized from the reaction between sodium bis(mesitoyl)phosphide (Na( mes BAP)) or sodium bis(2,4,6-triisopropylbenzoyl)phosphide (Na( tripp BAP)) and UI 3 (1,4-dioxane) 1.5 . Thermally stable, homoleptic BAP complexes were characterized by single-crystal X-ray diffraction and electron paramagnetic resonance (EPR) spectroscopy, when appropriate, for the elucidation of the electronic structure and bonding of these complexes. EPR spectroscopy revealed that the BAP ligands on the uranium center retain a significant amount of electron density. The EPR spectrum of the trivalent U( tripp BAP) 3 has a rhombic signal near g = 2 (g 1 = 2.03; g 2 = 2.01; and g 3 = 1.98) that is consistent with the EPR-observed unpaired electron being located in a molecular orbital that appears ligand-derived. However, upon warming the complex to room temperature, no resonance was observed, indicating the presence of uranium character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization of Gramicidin A in Triblock and Diblock Polymersomes and Hybrid Vesicles via Continuous Wave Electron Paramagnetic Resonance Spectroscopy

Studying membrane proteins in a native environment is crucial to understanding their structural and/or functional studies. Often, widely accepted mimetic systems have limitations that prevent the study of some membrane proteins. Micelles, bicelles, and liposomes are common biomimetic systems but have problems with membrane compatibility, limited lipid composition, and heterogeneity. To overcome these limitations, polymersomes and hybrid vesicles have become popular alternatives. Polymersomes form from amphiphilic triblock or diblock copolymers and are considered more robust than liposomes. Hybrid vesicles are a combination of lipids and block copolymers that form vesicles composed of a mixture of the two. These hybrid vesicles are appealing because they have the native lipid environment of bilayers but also the stability and customizability of polymersomes. Gramicidin A was incorporated into these polymersomes and characterized using continuous wave electron paramagnetic resonance (CW-EPR) and transmission electron microscopy (TEM). EPR spectroscopy is a powerful biophysical technique used to study the structure and dynamic properties of membrane proteins in their native environment. Spectroscopic studies of gramicidin A have been limited to liposomes; in this study, the membrane peptide is studied in both polymersomes and hybrid vesicles using CW-EPR spectroscopy. Lineshape analysis of spin-labeled gramicidin A revealed linewidth broadening, suggesting that the thicker polymersome membranes restrict the motion of the spin label more when compared to liposome membranes. Statement of Significance: Understanding membrane proteins’ structures and functions is critical in the study of many diseases. In order to study them in a native environment, membrane mimetics must be developed that can be suitable for obtaining superior biophysical data quality to characterize structural dynamics while maintaining their native functions and structures. Many currently widely accepted methods have limitations, such as a loss of native structure and function, heterogeneous vesicle formation, restricted lipid types for the vesicle formation for many proteins, and experimental artifacts, which leaves rooms for the development of new biomembrane mimetics. The triblock and diblock polymersomes and hybrid versicles utilized in this study may overcome these limitations and provide the stability and customizability of polymersomes, keeping the biocompatibility and functionality of liposomes for EPR studies of membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Functional roles of the [2Fe-2S] clusters in Synechocystis PCC 6803 Hox [NiFe]-hydrogenase reactivity with ferredoxins

The HoxEFUYH complex of Synechocystis PCC 6803 (S. 6803) consists of a HoxEFU ferredoxin:NAD(P)H oxidoreductase subcomplex and a HoxYH [NiFe]-hydrogenase subcomplex that catalyzes reversible H2 oxidation. Prior studies have suggested that the presence of HoxE is required for reactivity with ferredoxin; however, it is unknown how HoxE is functionally integrated into the electron transfer network of the HoxEFU:ferredoxin complex. Deciphering electron transfer pathways is challenged by the rich iron-sulfur cluster content of HoxEFU, which includes a [2Fe-2S] cluster in each subunit, along with multiple [4Fe-4S] clusters and a flavin cofactor. To resolve the role of HoxE, we determined the biophysical and thermodynamic properties of each [2Fe-2S] cluster in HoxEFU using steady-state and potentiometric EPR analysis in combination with square wave voltammetry (SWV). The temperature-dependence of the EPR signal for HoxE confirmed the coordination of a single [2Fe-2S] cluster that was shown by SWV to have an E m = -424 mV (versus SHE). Strikingly, when the E m of the HoxE [2Fe-2S] cluster was analyzed in HoxEFU titrations, it was shifted by >100 mV to an E m < -525 mV (versus SHE). EPR titrations of HoxEFU gave an E m value for the [2Fe-2S] cluster of HoxF, E m = -419 mV and HoxU, E m = -349 mV. These values were used to re-analyze the diaphorase kinetics in reactions performed with ferredoxins with varying E m 's. The results are formulated into a model of HoxEFU:ferredoxin reactivity and the role of HoxE in mediating electron transfer within the HoxEFU:ferredoxin complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Understanding Microscopic Mechanisms of LeTID and LID and their Unifying Features by Electron Paramagnetic Resonance

LID degradation involves not only creation of ~ 10^12 cm^-3 recombination centers, but also ~ 10^16 cm^-3 shallow negative-U traps. In Ga-doped Si, LID EPR defects don't appear, but some traps are still created. LeTID: Si DB and H-hyperfine EPR signatures. We postulate that the defect responsible for LeTID is a partially hydrogenated (multivacancy) with a Si dangling bond and H in the vicinity. O involvement is possible yet unclear. We prove that H is related to the structure of the LeTID defect with isotope experiments and its EPR signal is comparable and linear with the Si DB signal upon LeTID degradation. Working on simulating these results with DFT to obtain more detailed defect structure.

Cz Si↗

Ligand control of low-frequency electron paramagnetic resonance linewidth in Cr(iii) complexes

Understanding how the ligand shell controls low-frequency electron paramagnetic resonance (EPR) spectroscopic properties of metal ions is essential if they are to be used in EPR-based bioimaging schemes. In this work, we probe how specific variations in the ligand structure impact L-band (ca. 1.3 GHz) EPR spectroscopic linewidths in the trichloride salts of five Cr(III) complexes: [Cr(RR-dphen) 3 ] 3+ (RR-dphen = (1R,2R)-(+)-diphenylethylenediamine, 1), [Cr(en) 3 ] 3+ (en = ethylenediamine, 2), [Cr(me-en) 3 ] 3+ (me-en = 1,2-diaminopropane, 3), [Cr(tn) 3 ] 3+ (tn = 1,3-diaminopropane, 4) [Cr(trans-chxn) 3 ] 3+ (trans-chxn = trans-(±)-1,2-diaminocyclohexane, 5). Spectral broadening varies in a nonintuitive manner across the series, showing the sharpest peaks for 1 and broadest for 5. Molecular dynamics simulations provide evidence that the broadening is correlated to rigidity in the inner coordination sphere and reflected in ligand-dependent distribution of Cr–N bond distances that can be found in frozen solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural insights into Lewis acid- and F4TCNQ-doped conjugated polymers by solid-state magnetic resonance spectroscopy

Molecular doping strategies facilitate orders of magnitude enhancement in the charge carrier mobility of organic semiconductors (OSCs). Understanding the different doping mechanisms and molecular-level constraints on doping efficiency related to the material energy levels is crucial to develop versatile dopants for OSCs. Given the compositional and structural heterogeneities associated with OSC thin films, insight into dopant–polymer interactions by long-range techniques such as X-ray scattering and electron microscopy is exceedingly challenging to obtain. This study employs short-range probes, solid-state (ss)NMR and EPR spectroscopy, to resolve local structures and intermolecular interactions between dopants such as F4TCNQ (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane), Lewis acid BCF (tris[pentafluorophenyl] borane) and Lewis base conjugated polymer, PCPDTBT (P4) (poly[2,6-(4,4-bis(2-hexadecyl)-4H-cyclopenta[2,1-b;3,4-b']dithiophene)-alt-4,7(2,1,3-benzothiadiazole)]). Analysis of 1 H and 13 C ssNMR spectra of P4, P4 : F4TCNQ and P4 : BCF blends indicates that the addition of dopants induces local structural changes in the P4 polymer, and causes paramagnetism-induced signal broadening and intensity losses. The hyperfine interactions in P4 : BCF and P4 : F4TCNQ are characterized by two-dimensional pulsed EPR spectroscopy. For P4 : F4TCNQ, 19 F ssNMR analysis indicates that the F4TCNQ molecules are distributed and aggregated into different local chemical environments. By comparison, BCF molecules are intermixed with the P4 polymer and interact with traces of water molecules to form BCF–water complexes that serve as Brønsted acid sites, as revealed by 11 B ssNMR spectroscopy. These results indicate that the P4–dopant blends exhibit complex morphology with different distributions of dopants, whereby the combined use of ssNMR and EPR provides essential insights into how higher doping efficiency is observed with BCF and a mediocre efficiency is associated with F4TCNQ molecules.

36 MATERIALS SCIENCE↗

Strong magnetic exchange coupling in Ln 2 metallocenes attained by the trans -coordination of a tetrazinyl radical ligand

A combination of high-performing lanthanide metallocenes and tetrazine-based radical ligands leads to a new series of radical-bridged dinuclear lanthanide metallocenes; [(Cp* 2 Ln III ) 2 (bpytz˙ - )][BPh 4 ] (where Ln = Gd (1), Tb (2), Dy (3) and Y (4); Cp* = pentamethylcyclopentadienyl; bpytz = 3,6-bis(3,5-dimethyl-pyrazolyl)-1,2,4,5-tetrazine). The formation of the radical species is achieved via a controlled, stepwise synthesis and verified in all complexes by X-ray crystallography and SQUID magnetometry, as well as EPR spectroscopy of 4. Through the judicious choice of the Cp* ancillary ligands and by taking advantage of the steric effects imposed by their bulkiness, we were able to promote the trans coordination mode of the bpytz˙ - radical anion that enables stronger magnetic exchange coupling compared to the cis fashion. This yields a J Gd–rad = -14.0 cm -1 in 1, which is the strongest exchange coupling observed in organic monoanionic radical-bridged lanthanide metallocene systems. The strong Ln-rad exchange coupling was further confirmed by high-frequency EPR (HF-EPR) spectroscopy and broken-symmetry (BS) density functional theory (DFT) calculations. Further, this combined with the highly anisotropic nature of Tb III and Dy III ions in 2 and 3, respectively, leads to strong SMM behavior and slow relaxation of the magnetization at zero fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-field/high-frequency electron spin resonances of Fe-doped β − Ga 2 O 3 by terahertz generalized ellipsometry: Monoclinic symmetry effects

We demonstrate detection and measurement of electron paramagnetic spin resonances (EPR) of iron defects in β − Ga 2 O 3 utilizing generalized ellipsometry at frequencies between 110 and 170 GHz. The experiments are performed on an Fe-doped single crystal in a free-beam configuration in reflection at 45 ∘ and magnetic fields between 3 and 7 T. In contrast with low-field, low-frequency EPR measurements, we observe all five transitions of the s = 5 / 2 high-spin state Fe 3 + simultaneously. We confirm that ferric Fe 3 + is predominantly found at octahedrally coordinated Ga sites. We obtain the full set of fourth-order monoclinic zero-field splitting parameters for both octahedrally and tetrahedrally coordinated sites by employing measurements at multiple sample azimuth rotations. The capability of high-field EPR allows us to demonstrate that simplified second-order orthorhombic spin Hamiltonians are insufficient, and fourth-order terms as well as consideration of the monoclinic symmetry are needed. These findings are supported by computational approaches based on density-functional theory for second-order and on ligand-field theory for fourth-order parameters of the spin Hamiltonian. Terahertz ellipsometry is a way to measure spin resonances in a cavity-free setup. Its possibility of varying the probe frequency arbitrarily without otherwise changing the experimental setup offers unique means of truly disentangling different components of highly anisotropic spin Hamiltonians. Published by the American Physical Society 2024

Materials Science↗