Diffraction Structure Research Articles

Synthesis and Characterizations of Nano Magnetic Particles (Co- Ni Fe2O4) Ferrite by Co-precipitation and Biomedical Application

Characterization of Cox-1Nix Fe2O4 nanoparticles (NPs) employing X-ray diffraction and fieldemission scanning electron microscopy (FESEM) was accomplished simply by chemical coprecipitation,FTIR and finally the Magnetic Resonance Spectrometer (VSM), the singlephasecubic spinel structure in X-ray diffraction. In FESEM, micrographs of Co ferritesnanoparticles that are virtually spherical can be seen with grain sizes of less than 20 nm.Two absorption bands are visible in the FTIR spectrum, with values ranging from 400-600cm. These beams show that all of the samples have a ferrite spectral composition.Preparation of samples yielded M-H curves because of the tight turn, which means the papersamples are soft magnetic material in the VSM. Antibacterial activity of Cox-1Nix Fe2O4 NPsin limiting the development of isolated pathogenic bacteria Staphylococcus aureus and E.coli was studied to compare their effects with the traditional antibiotics used before. UsingCox-1Nix Fe2O4 nanoparticles, it has been found that the nanoparticles release ions into theenvironment, which interacts with the group (-SH) of proteins, resulting in the defection ofbacteria's cell membranes and the subsequent cell death.

Unraveling the structural and magnetic characteristics of Mg doped CoCr2O4

In this paper, we explore the structural and magnetic properties of Mg doped CoCr2O4nanopowder (typical size of 10 nm) synthesized via the sol–gel auto-combustion method. X-ray diffraction, XPS, and FTIR spectraconfirm spinel structure (space group Fd-3 m) with Mg2+ doped at Cr3+. Interestingly, temperature-dependent magnetizations show various magnetic transitions between 5–300 K. While they show ferrimagnetic ordering below Curie temperature of 100 K (CoCr2O4) to 80 K (CoCr1.8Mg0.2O4) samples, the irreversibility betweenFC and ZFC curves at blocking temperature attribute to spin blocking nature of nanoparticles. Finally, at very low temperatures (13–26 K), magnetizations again rise indicating spin-spiral transition of CoCr1.8Mg0.2O4.Furthermore, the effect of these transitions onM−H loopcan be evidentin terms of coercivity, saturation magnetization, andnon-saturation behaviorat high magnetic fields.

Carbon-Substituted Amines of the Cobalt Bis(dicarbollide) Ion: Stereochemistry and Acid-Base Properties.

Organic amines are found to be abundant in natural living systems. They also constitute an inestimable family of building blocks available in drug design. Considering the man-made cluster [(1,2-C2B9H11)2-3,3'-Co(III)]- ion (1-) and its application as an emerging unconventional pharmacophore, the availability of the corresponding amines has been limited and those with amino groups attached directly to carbon atoms have remained unknown. This paper describes the synthesis of compounds containing one or two primary amino groups attached to the carbon atoms of the cobaltacarborane cage that are accessible via the reduction of newly synthesized azides or via the Curtius rearrangement of the corresponding acyl azide. This substitution represents the first members of the series of azides and primary amines with functional groups bound directly to the carbon atoms of the cage. As expected, the absence of the linker along with the presence of the bulky anionic polyhedral ion leads to a significant alteration of the chemical and physicochemical properties. On a broader series of amines of the ion 1- we have thus observed significant differences in the acidity of the amino groups, depending on whether these are attached to the carbon or boron atoms of the cage, or the C-substituted amines contain an aliphatic linker of variable length. The compounds are relevant for potential use as cobalt bis(dicarbollide) structural blocks in medicinal chemistry and material science. Our study includes single-crystal X-ray diffraction (XRD) structures of both amines and a discussion of their stereochemical and structural features.

Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction

We have characterized the high-pressure behavior of -SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal structure for the two high-pressure phases. The first one, observed around 12.9 GPa, has been obtained combining indexation using DICVOL and density-functional theory calculations. The second high-pressure phase, observed around 17.5 GPa, has been determined by using the CALYPSO code, the prediction of which was supported by a Le Bail fit to the experimental X-ray diffraction patterns. The proposed structural sequence involves two successive collapses of the unit-cell volume and an increase in the coordination number of Sn and W atoms. The room-temperature equations of state, the principal axes of compression and their compressibility, the elastic constants, and the elastic moduli are reported for -SnWO4 and for the two high-pressure phases.

Research of light diffraction on electrically controlled multiplexed multilayer inhomogeneous holographic diffraction structures based on the photopolymerizing compositions with nematic liquid crystals

We presented the developed analytical model of optical radiation diffraction on multiplexed multilayer inhomogeneous diffraction structures formed by the holographic method in photopolymerizing compositions with nematic liquid crystals having smooth optical heterogeneity in the thickness of the layers. By numerical calculation, it was shown that when using an applied electric field with different polarities to the diffraction layers, as well as varying the azimuth of the polarization of the reading beam, the angular selectivity of the diffracted beam can be transformed with a significant shift in angular selectivity, which makes it possible to increase the spectral bandwidth by 4 times compared to conventional multilayer diffraction structures.

A 1,4-benzoquinone with counteracting inductive donor and acceptor substituents

Investigation of a published route to produce 3,5-di- tert-butylphenol, starting from commercial 3,5-di- tert-butylbenzoic acid via 3,5-di- tert-butylanlinium hydrogen sulfate, unexpectedly yielded 2,6-dintitro-3,5-di- tert-butylphenol. Attempts to increase the yield of the latter resulted, instead, in the previously unreported 2,6-dinitro-3,5-di- tert-butylcyclohexa-2,5-dien-1,4-dione. Single-crystal X-ray diffraction structures are reported for the anilinium salt, the nitrated phenol, and the quinone. Voltammetry of the quinone shows two chemically reversible reductions in anhydrous solution and the radical anion produced from the first reduction step has been characterized by electron paramagnetic resonance spectroscopy. This compound fits well to the middle range of electron-poor quinones, indicating that the inductive effects of the tert-butyl and nitro groups counteract each other. This conclusion is also supported by the infrared spectroscopic data where the ν(C=O) and ν(C=C) bands are of very similar energy to those of 2,3,5,6-tetrachloro-1,4-benzoquinone.

Nature of Scapolite Color: Ab Initio Calculations, Spectroscopy, and Structural Study

The article describes the results of a comprehensive study of the extra-framework components of scapolites using quantum–chemical calculations, electronic and vibrational spectroscopy, and single-crystal X-ray diffraction and crystal structure refinement. The ab initio calculations were performed using an embedded-cluster approach of extra-framework components in various cation surroundings. As a result, through comparing the experimental and ab initio calculation results, the energies of the electronic and vibrational transitions of various extra-framework components (CO3)2−, (CO3)·−, S3·−, S2·−—as well as the role of these components in the process of the lowering of the symmetry—were determined for scapolites belonging to the marialite–meionite solid–solution series. The nature of the various colors of the scapolites has also been established. Colors from purple to blue are a result of the presence of radiation-induced pairs of defects: carbonate radical anions (CO3)·− and F-centers. However, polysulfide S3·− radical anions are found in some violet scapolites.

Photon shifting and trapping in perovskite solar cells for improved efficiency and stability

Advanced light management techniques can enhance the sunlight absorption of perovskite solar cells (PSCs). When located at the front, they may act as a UV barrier, which is paramount for protecting the perovskite layer against UV-enabled degradation. Although it was recently shown that photonic structures such as Escher-like patterns could approach the theoretical Lambertian-limit of light trapping, it remains challenging to also implement UV protection properties for these diffractive structures while maintaining broadband absorption gains. Here, we propose a checkerboard (CB) tile pattern with designated UV photon conversion capability. Through a combined optical and electrical modeling approach, this photonic structure can increase photocurrent and power conversion efficiency in ultrathin PSCs by 25.9% and 28.2%, respectively. We further introduce a luminescent down-shifting encapsulant that converts the UV irradiation into Visible photons matching the solar cell absorption spectrum. To this end, experimentally obtained absorption and emission profiles of state-of-the-art down-shifting materials (i.e., lanthanide-based organic-inorganic hybrids) are used to predict potential gains from harnessing the UV energy. We demonstrate that at least 94% of the impinging UV radiation can be effectively converted into the Visible spectral range. Photonic protection from high-energy photons contributes to the market deployment of perovskite solar cell technology, and may become crucial for Space applications under AM0 illumination. By combining light trapping with luminescent downshifting layers, this work unravels a potential photonic solution to overcome UV degradation in PSCs while circumventing optical losses in ultrathin cells, thus improving both performance and stability.

Electron diffraction structure analysis of the amorphous polytetrafluoroethylene film

A thin amorphous film of fluoroplast (polytetrafluoroethylene) was obtained and studied by the electron diffraction structure analysis methods. The previously developed method of constructing the radial distribution function of atoms by the electron diffraction patterns from amorphous structures is applied, based on the determination of the normalization coefficient by varying the thermal parameter. The possibility of applying and necessary adaptations of this technique for the studied polytetrafluoroethylene samples are shown, taking into account its not quite usual amorphous structure due to the rigid spiral conformation of polymer chains …–CF2–…, which does not allow us to speak about the complete absence of the long-range order of the arrangement of atoms along the direction of the spiral axis. The measurements were carried out using the developed registration system on the electron diffraction camera EMR-102.

Microcrystal electron diffraction structure of Toll-like receptor 2 TIR-domain-nucleated MyD88 TIR-domain higher-order assembly.

Eukaryotic TIR (Toll/interleukin-1 receptor protein) domains signal via TIR-TIR interactions, either by self-association or by interaction with other TIR domains. In mammals, TIR domains are found in Toll-like receptors (TLRs) and cytoplasmic adaptor proteins involved in pro-inflammatory signaling. Previous work revealed that the MAL TIR domain (MALTIR) nucleates the assembly of MyD88TIR into crystalline arrays in vitro. A microcrystal electron diffraction (MicroED) structure of the MyD88TIR assembly has previously been solved, revealing a two-stranded higher-order assembly of TIR domains. In this work, it is demonstrated that the TIR domain of TLR2, which is reported to signal as a heterodimer with either TLR1 or TLR6, induces the formation of crystalline higher-order assemblies of MyD88TIR in vitro, whereas TLR1TIR and TLR6TIR do not. Using an improved data-collection protocol, the MicroED structure of TLR2TIR-induced MyD88TIR microcrystals was determined at a higher resolution (2.85 Å) and with higher completeness (89%) compared with the previous structure of the MALTIR-induced MyD88TIR assembly. Both assemblies exhibit conformational differences in several areas that are important for signaling (for example the BB loop and CD loop) compared with their monomeric structures. These data suggest that TLR2TIR and MALTIR interact with MyD88 in an analogous manner during signaling, nucleating MyD88TIR assemblies unidirectionally.

An imidazole-copper(I) metallacycle complex exhibiting thermochromic fluorescence.

In this paper, we firstly report the synthesis and structural characterization of a discrete coordination metallacycle complex, [CuI (bipy)]2 (1). The x-ray diffraction structure, temperature-dependent electronic absorption, and photoluminescence spectra have been investigated. The solid-state fluorescence at variable temperatures shows that complex 1 exhibits an obvious thermochromic fluorescence. At low temperature, the dual fluorescence with peaks at 590 and 694 nm was observed. The emission color significantly changes from red at 77 K to yellow at 200 K and blue-green at 330 K. The thermochromic fluorescent molecular materials show great potential as temperature sensing.

EFFECT OF SILVER DOPING ON IRON OXIDE ELECTRICAL PROPERTIES

Iron silver oxide (Agx[Formula: see text]O3; [Formula: see text]) structure for photoelectrochemical (PEC) water splitting was grown by RF–DC co-sputtering of an iron–silver target in argon/oxygen plasma mixtures at 300°C, followed by thermal annealing at 560°C. The chemical composition and structure of the deposited film can be tuned by controlling the metal doping and the annealing temperature. The thermal treatment extensively improves the PEC water-splitting performances of the films. XRD patterns of AgxFe[Formula: see text]O3 shown in the figure can be indexed to the hexagonal structure of silver oxide and the rhombohedral structure of hematite and new X-ray Diffraction (XRD) peaks of AgxFe[Formula: see text]O3 structure. The annealing and doping process seems to cause a serious change in the crystal structure of the thin film, it showed a serious change in its electrical properties. The electrical parameters of resistance for thin films were measured using the Hall measurement method at room temperature. With Hall measurements, the n-type carrier concentration of the Fe2O3 structure was calculated, and it was observed that its resistance was 1[Formula: see text]M[Formula: see text]. Likewise, it was observed that AgxFe[Formula: see text]O3 exhibited an n-type carrier concentration, and its resistance was calculated to be 0.5[Formula: see text]M[Formula: see text]. The conductivity change is based on silver doping. The doping process seems to cause a change in the bandgap of the thin film, it showed a change in its optical properties. The film’s optical absorption was measured by UV–Vis photo spectroscopy. Subsequently, the structural and topographic properties of AgxFe[Formula: see text]O3 structures were investigated by high-precision characterization devices.

Simulated annealing algorithm for the optimal design of diffractive structures under fluctuation models

In this paper, to improve the optimization capability of the simulated annealing algorithm (SA) in the optimal design of diffractive structures, the random fluctuation problem in the algorithm is investigated, and a new fluctuation calculation model is proposed. The optimal design of phase-type diffraction gratings and beam-shaping devices verified the fast accuracy of the proposed model. The simulation experimental results show that the model’s introduction is particularly significant in substantially reducing computation time (a threefold increase in computation speed) and improving the algorithm’s optimization finding capability. Finally, the setting of the model parameters is discussed analytically to make the proposed model more applicable and robust. The study results provide guidance and assistance for higher speed and effectiveness in the optimal design using simulated annealing algorithms. It can be applied to any complex and large-scale optimization calculation problem.

New polymorph of N-benzoyl-morpholine-4-carbothioamide with ten crystallographically independent molecules in the asymmetric unit: Crystal structure, Hirshfeld surface analysis and Density functional theory calculations

Herein, facile synthesis, single crystal X-ray diffraction (SC-XRD) structure, Hirshfeld surface (HS) analysis and Density functional theory (DFT) calculations of N-benzoyl-morpholine-4-carbothioamide 5(a) are presented. Hence, the synthesized compound, C12H14N2O2S 5(a), crystallizes in monoclinic crystal system having space group of P 21 with a = 22.2226 (9) Å, b = 11.7520 (3) Å, c = 24.9361 (8) Å, α = 90°, β = 111.054 (4)°, γ = 90°, Z = 20 and V = 6077.6 (4) Å3. The asymmetric unit of 5(a) contains ten crystallographically independent molecules, where the morpholine and benzene rings are in respective chair and planar conformations. In the crystal structure, some of the intermolecular, N—H···O, C—H···O and C—H···S, hydrogen bonds link the molecules into a 2D-network parallel to (010), enclosing R22(10) and R22(24) ring motifs, when viewed down the b-axis direction. Furthermore, contribution of the remaining hydrogen bonds consolidates a 3D-architecture. Similarly, HS analysis clarified the importance of hydrogen atom contacts with the major contributions of H…H (46.7 %), H…S/S…H (21.1 %), H…C/C…H (16.5 %), and H…O/O…H (12.5 %). Thus, hydrogen bond and van der Waals interactions play major role in the crystal packing. Finally, optimum molecular structure of compound 5(a) was related to the experimentally determined one employing DFT at B3LYP/6–311++G(d,p) level. Subsequently, the geometry of the optimized and most stable conformation turned out to be complementary with the crystal structure. The computational calculation of compound 5(a) revealed the molecule to be chemically hard in nature with high energy intrinsic reaction pathway. The associated band gap predicted compound 5(a) to be a wide band gap material. The intrinsic reaction pathway predicts hard-core behavior of the molecule.

Effect of Li2O on the structure and properties of low‐boron aluminosilicate fiber glasses from molecular dynamics simulations and quantitative structure–property relationship analysis

AbstractMixed alkaline earth (MgO, CaO) aluminosilicate glass fibers (MCAS) with and without boron are commonly used as reinforcements in plastic composites, and the fundamental understanding of the thermal and mechanical properties is essential to the design of new glass compositions to satisfy the growing demands in applications from renewable energy to lightweight structural components. In this work, a series of Li2O containing low‐boron MCAS fiber glasses have been studied by using molecular dynamic (MD) simulations with recently developed effective partial charge composition dependent boron potentials. Structural characteristics, such as pair distribution function, bond angle distribution, and neutron/X‐ray diffraction structure factors, were calculated, as well as properties such as elastic moduli and vibrational density of states. The addition of Li2O was found to improve the elastic moduli of the fiber glasses in excellent agreement with experimental results we reported earlier. The simulation results showed that the weakened network connectivity and decrease of tri‐/bridging oxygen have positively affected the lowering of liquid temperature, owing to the transformation to more boron Q2 and silicon/aluminon Q3. It is found that higher oxygen packing density, coordinated aluminum/boron species such as [AlO5] and [BO4] units, larger‐membered oxide rings, and intensified connections of [AlOx] and [SiO4] are the main reasons that lead to improved mechanical properties. MD‐based quantitative structure–property relationship analyses were performed and showed excellent correlations to measured properties, indicating that it is a promising approach to understand glass properties and design new glass compositions for functional applications.

Probing Short-Range Interactions in Isostructural Hydrate and Perhydrate of Dabrafenib by Magic-Angle Spinning Solid-State NMR.

Dabrafenib (DBF), an anticancer drug, exhibits isostructural properties in its hydrate (DBF⊃H2O) and perhydrate (DBF⊃H2O2) forms, as revealed by single-crystal X-ray diffraction. Despite the H2O and H2O2 solvent molecules occupying identical locations, the two polymorphs have different thermal behaviors. In general, determination of stoichiometry of H2O in the perhydrate crystals is difficult due to the presence of both H2O and H2O2 in the same crystal voids. This study utilizes magic-angle spinning (MAS) solid-state NMR (SSNMR) combined with gauge-included projector augmented wave calculations to characterize the influence of solvent molecules on the local environment in pseudopolymorphs. SSNMR experiments were employed to assign 1H, 13C, and 15N peaks and identify spectral differences in the isostructural pseudopolymorphs. Proton spectroscopy at fast MAS was used to identify and quantify H2O2/H2O in DBF⊃H2O2 (mixed hydrate/perhydrate). 1H-1H dipolar-coupling-based experiments were recruited to confirm the 3D molecular packing of solvent molecules in DBF⊃H2O and DBF⊃H2O2. Homonuclear (1H-1H) and heteronuclear (1H-14N) distance measurements, in conjunction with diffraction structures and optimized hydrogen atom positions by density functional theory, helped decipher local interactions of H2O2 with DBF and their geometry in DBF⊃H2O2. This integrated X-ray structure, quantum chemical calculations, and NMR study of pseudopolymorphs offer a practical approach to scrutinizing crystallized solvent interactions in the crystal lattice even without high-resolution crystal structures or artificial sample enrichment.

TMPA‐based Cavitary Cobalt (II) Funnel Complexes

AbstractThe synthesis of a series of mononuclear, dicationic CoII funnel complexes is reported herein. Three ligands Calix‐TMPAX present a calix[6]arene cone closed at its small rim by a tris(2‐pyridylmethyl)amine (TMPA) unit and differ by the nature of three cavity walls, anisole, phenol or quinone. The X‐ray diffraction structure of [CoII(MeCN)Calix‐TMPAOMe](ClO4)2 displays a trigonal bipyramidal geometry, with Co bound to all 4 nitrogen atoms of the TMPA cap, and to one MeCN guest molecule buried inside the calixarene cavity. All complexes were fully characterized in solution as high spin 5‐coordinate species using various techniques, including 1H NMR spectroscopy. For comparison purpose, an analogous CoII complex based on the TMPACH2OH ligand, devoid of a calixarene core, was synthetized. Its X‐ray structure shows a dicationic 7‐coordinate cobalt(II) center in the N4O3 environment provided by the ligand, leaving no space for exogenous ligand binding. This contrasts with the 5‐coordinate complexes obtained with the calix‐ligands that allow guest‐ligand binding and exchange. A brief overview of the coordination properties of the calix‐complexes, compared to those obtained with TMPA ligands, devoid of a cavity, highlights major differences in terms of complexation kinetics, geometry, coordination to the labile site, anion affinity, nuclearity, and stability.

Holographic surface relief diffraction gratings made of hydrogels for direct label-free biosensing of IgGs

This work describes the development of a label-free (LF) biosensing platform for the direct detection of targets based on diffractive structures fabricated with acrylamide-based hydrogels biofunctionalized with proteins and antibodies. Hydrogels containing Bovine Serum Albumin protein (BSA) with different crosslinking degrees were synthesized and characterized to find the optimal conditions for the suitable fabrication of surface relief gratings (SRGs). The bioavailability of BSA-functionalized hydrogels for the specific recognition of anti-BSA antibodies was verified by fluorescence detection. After the hydrogel-based SRG fabrication, diffraction efficiency measures at two different laser wavelengths were used for the direct LF detection of anti-BSA antibodies. The limit of detection in the sub mg L−1 range was read. Additionally, SRGs were prepared with hydrogels biofunctionalized with anti-rabbit antibodies for the direct detection of IgGs from rabbit serum, obtaining similar analytical performance without the necessity of labeling or applying amplification strategies.

Episodic hydrothermal supply and microbial anaerobic Fe(II) oxidation in early Archean ocean: Insights from precursor mineral compositions of the 3.46 Ga Marble Bar Chert, Pilbara Craton, Western Australia

The 3.46 Ga Marble Bar Chert (MBC) from the Pilbara Craton in Western Australia is known as the oldest chert on Earth. The origin of its Fe minerals was investigated to decipher the geochemistry and redox conditions of the early Archean ocean, as well as to explore the possible microbial contribution to the earliest sedimentary processes on Earth. However, the composition of the precursor minerals in the MBC remains poorly understood, giving rise to controversies on its genesis. Here we performed high-resolution petrographic, laser Raman, Mössbauer, X-ray diffraction, and Mn K-edge X-ray absorption near edge structure spectroscopic studies on two typical types of finely laminated MBC, grey-black chert and red chert. The grey-black chert contains considerable amounts of siderite, carbonaceous materials, and minor phyllosilicates and hematite. By contrast, the red chert contains high hematite and silicates, minor siderite and rare carbonaceous materials. Microcrystals in the cores of chert polyhedral are among the earliest mineral phases without signs of alterations, recrystallisation, erosion or replacement histories. Ferrihydrite, greenalite, siderite, and green rust are possible precursors of Fe-bearing minerals in the MBC. Their respective proportion in each lamina was regulated by pH, Fe(II)-oxidation rate, DIC, and Fe(II) content in the seawater. Approximately half Fe in the MBC primary minerals existed as Fe(III), indicating the existence of indigenous Fe(II)-oxidation in the Paleoarchean seawater. The element Mn in the MBC is primarily Mn(II) coordinated with O, suggesting a reduced depositional environment and hence implying the involvement of anaerobic microbial Fe(II)-oxidation in the formation of the MBC. Collectively, the grey-black laminae with abundant carbonaceous materials reflect limited Fe(II)-oxidation and increased dissolved inorganic carbon content likely due to enhanced hydrothermal CO2 supply, while the red laminae with considerable hematite represent substantial Fe(III)-supply due to rapid indigenous anaerobic Fe(II)-oxidation.

Constructing Ni-Pt Bimetallic Catalysts for Catalytic Hydrogenation and Rearrangement of Furfural into Cyclopentanone with Insight in H/D Exchange by D2O Labeling.

Developing a metallic catalyst for converting furfural (FAL) to highly valuable products such as cyclopentanone (CPO) is important for fine chemical synthesis by the efficient utilization of biomass resources. The presence of diverse unsaturated carbon atoms in FAL and the rearrangement of oxygen atoms hinder the production of CPO. We developed an optimal nickel (Ni)-to-platinum (Pt) molar ratio (1:0.007) for a bimetallic Ni-Pt/alumina (Al2O3) catalyst with a low Pt loading via an impregnation method to efficiently catalyze the selective hydrogenation of FAL in an aqueous solution to form CPO. The comprehensive characterizations by X-ray diffraction and X-ray absorption near edge structure analyses elucidated the formation of Ni0/Pt0 and Ni2+/Pt4+ after reduction by H2. The addition of a low amount of the Pt-Ni/Al2O3 catalyst resulted in an alleviation of H2 reduction behavior detected by hydrogen temperature-programmed reduction, accompanied by low H2 desorption ability observed by hydrogen temperature-programmed desorption. The catalytic activity of Ni-Pt/Al2O3 was higher than those of Ni/Al2O3 and Pt/Al2O3 catalysts. The maximum CPO yield was 66% with 93% FAL conversion under the optimized conditions (160 °C, 20 bar of H2 pressure, and 2 h). Isotopic deuterium oxide (D2O) labeling revealed the transfer of deuterium (D) atoms from D2O to the intermediates and products during hydrogenation and rearrangement, which confirmed that water was a medium for rearrangement and the source of hydrogen for the reaction. This study developed an efficient catalyst for the catalytic hydrogenation and ring rearrangement of FAL into CPO.