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- ArticleSui Y, Cui L, Jia B, Ding X, He M, Da Y, Shi Y, Li F, Li P.PeerJ. 2024;12:e17865.Background: Gross motor coordination (GMC) plays a crucial factor in children's motor development and daily activities. It encompasses various sub-capacities, such as spatial orientation, rhythm, and motor reaction, collectively referred to as basic coordination capacities (BCC). However, children who are overweight and obese (OW/OB) often display poorer GMC. This study aims to examine the impact of gender and weight status (BMI categories) on children's GMC and BCC. It also seeks to investigate the impact of BCC and BMI on GMC.
Method: The study involved 266 participants, 135 in the NW group (boys: n = 75; girls: n = 60) and 131 in the OW/OB group (boys: n = 68; girls: n = 63). An NW status is defined by a BMI z-score between ≥-2SD to ≤1SD, while an OW/OB status corresponds to a BMI z-score > 1SD. Physical activity was assessed using the Physical Activity Questionnaire for Children, developed by the University of Saskatchewan, Canada. We used six field tests to evaluate BCC, including single leg standing test (static balance), YBT (dynamic balance), rhythmic sprint test (rhythm), reaction time test (motor reaction), target standing broad test (kinesthetic differentiation), and numbered medicine ball running test (spatial orientation). GMC was evaluated with Kiphard-Schilling's Body Coordination Test (KTK).
Result: The motor quotient (MQ) was primarily affected by weight status (F = 516.599, p < 0.001; gender: F = 6.694, p = 0.01), with no significant interaction effect (F = 0.062, p = 0.803). In BCC, gender had a significant main effect on rhythm capacity (F = 29.611, p < 0.001) and static balance (F = 11.257, p = 0.001) but did not significant influence other sub-capacities (p > 0.05). Weight status impacted dynamic balance (F = 11.164, p = 0.001). The interaction of gender and weight status significantly impacted motor reaction (F = 1.471, p = 0.024) and kinesthetic differentiation (F = 5.454, p = 0.02), but did not affect other sub-capacities (p > 0.05). The physical activity was not significant affected by gender (F = 0.099, p = 0.753), weight status (F = 0.171, p = 0.679) and the interactions of two variables (F = 0.06, p = 0.806). In the regression analysis, except motor reaction (p > 0.05), other BCC sub-capacities influenced GMC to varying extents (β = -0.103-0.189, p < 0.05). Nonetheless, only two types of balance significantly mediated the relationship between BMI and GMC (BMI→MQ: β = -0.543, p < 0.001; BMI→YBT: β = -0.315, p < 0.001; BMI→SLS: β = -0.282, p < 0.001; SLS→MQ: β = 0.189, p < 0.001; YBT→MQ: β = 0.182, p < 0.001).
Conclusion: Compared to gender, the main effect of weight status on most GMC and BCC's sub-capacities was more pronounced. OW/OB children exhibited poorer GMC, which is related to their reduced static and dynamic balance due to excess weight. Kinesthetic differentiation, spatial orientation, and rhythm capacity are not significantly associated with BMI, but these sub-capacities positively influence gross motor coordination (GMC), except for hand-eye motor reaction. - ArticleZuckermann M, Kawauchi D, Gronych J.Oncotarget. 2015 Jul 20;6(20):17865-6.
- ArticleChambers P, Watson M, Bridgewater J, Forster MD, Roylance R, Burgoyne R, Masento S, Steventon L, Harmsworth King J, Duncan N, Al Moubayed N.Cancer Med. 2023 09;12(17):17856-17865.BACKGROUND: In those receiving chemotherapy, renal and hepatic dysfunction can increase the risk of toxicity and should therefore be monitored. We aimed to develop a machine learning model to identify those patients that need closer monitoring, enabling a safer and more efficient service.
METHODS: We used retrospective data from a large academic hospital, for patients treated with chemotherapy for breast cancer, colorectal cancer and diffuse-large B-cell lymphoma, to train and validate a Multi-Layer Perceptrons (MLP) model to predict the outcomes of unacceptable rises in bilirubin or creatinine. To assess the performance of the model, validation was performed using patient data from a separate, independent hospital using the same variables. Using this dataset, we evaluated the sensitivity and specificity of the model.
RESULTS: 1214 patients in total were identified. The training set had almost perfect sensitivity and specificity of >0.95; the area under the curve (AUC) was 0.99 (95% CI 0.98-1.00) for creatinine and 0.97 (95% CI: 0.95-0.99) for bilirubin. The validation set had good sensitivity (creatinine: 0.60, 95% CI: 0.55-0.64, bilirubin: 0.54, 95% CI: 0.52-0.56), and specificity (creatinine 0.98, 95% CI: 0.96-0.99, bilirubin 0.90, 95% CI: 0.87-0.94) and area under the curve (creatinine: 0.76, 95% CI: 0.70, 0.82, bilirubin 0.72, 95% CI: 0.68-0.76).
CONCLUSIONS: We have demonstrated that a MLP model can be used to reduce the number of blood tests required for some patients at low risk of organ dysfunction, whilst improving safety for others at high risk. - ArticleParamasivan K, Raj B, Sudarasanam N, Subburaj R.Heliyon. 2023 Jul;9(7):e17865.Objectives: The Tamil Nadu government mandated several stay-at-home orders, with restrictions of varying intensities, to contain the first two waves of the COVID-19 pandemic. This research investigates how such orders impacted child sexual abuse (CSA) by using counterfactual prediction to compare CSA statistics with those of other crimes. After adjusting for mobility, we investigate the relationship between situational factors and recorded levels of cases registered under the Protection of Children from Sexual Offences Act (POCSO). The situational factors include the victims' living environment, their access to relief agencies, and the competence and responsiveness of the police.
Methods: We adopt an auto-regressive neural network method to make a counterfactual forecast of CSA cases that represents a scenario without stay-at-home orders, relying on the eight-year daily count data of POCSO cases in Tamil Nadu. Using the insights from Google's COVID-19 Community Mobility Reports, we measure changes in mobility across various community spaces during the various phases of stay-at-home orders in both waves in 2020 and 2021.
Results: The steep falls in POCSO cases during strict stay-at-home periods, compared with the counterfactual estimates, were -72% (Cliff's delta -0.99) and -36% (Cliff's delta -0.65) during the first and second waves, respectively. However, in the post-lockdown phases, there were sharp increases of 68% (Cliff's delta 0.65) and 36% (Cliff's delta 0.56) in CSA cases during the first and second waves, with concomitantly quicker reporting of case registration.
Conclusions: Considering that the median delay in filing CSA complaints was above 30 days in the mild and post-intervention periods, the upsurge of cases in the more relaxed phases indicates increased occurrences of CSA during strict lockdowns. Overall, higher victimization numbers were observed during the prolonged lockdown-induced school closures. Our findings highlight the time gap between the incidents and their registration during the strict lockdown phases. - ArticleChen LW, Ono T, Hashimoto Y, Tsuneya M, Abe Y, Omoto T, Taketani Y, Toyono T, Aihara M, Miyai T.Sci Rep. 2022 10 25;12(1):17865.Bullous keratopathy (BK) is known to present with corneal edema and Descemet's folds, which can cause corneal astigmatism. However, no report quantitatively evaluated BK astigmatism by separating it into regular and irregular astigmatism. This study investigated the regular and irregular astigmatism of the anterior and posterior corneal surface with Fourier harmonic analysis and anterior segment optical coherence tomography. Preoperative data from 43 eyes of 41 BK patients who received corneal endothelial transplantation were compared with the data from 43 eyes of 43 subjects without corneal disease. Anterior and posterior cylinder power, central corneal thickness (CCT) and thinnest corneal thickness were significantly greater in BK. With Fourier harmonic analysis, BK eyes were found to have significantly larger anterior and posterior regular astigmatism, asymmetry component and higher-order irregularity. Asymmetry component and higher-order irregularity that accounted for the posterior irregular astigmatism increased as CCT increased in BK. Higher-order irregularity in the posterior cornea also positively correlated with worsening best corrected visual acuity. Subgroup analysis found significant correlations between CCT and posterior higher-order irregularity for intraocular surgery and laser iridotomy, but not Fuchs endothelial corneal dystrophy. This study has significance in that it revealed the characteristics of the corneal posterior irregular astigmatism of BK.
- ArticleLuecke NC, Mejia AJ, Crawford KM.Sci Rep. 2021 09 09;11(1):17865.Coastal dune restorations often fail because of poorly performing plants. The addition of beneficial microbes can improve plant performance, though it is unclear if the source of microbes matters. Here, we tested how native soil amendments and commercially available arbuscular mycorrhizal (AM) fungi influenced performance of Panicum amarum, a dominant grass on Texas coastal dunes. In a greenhouse experiment, we manipulated the identity of native soil amendments (from P. amarum, Uniola paniculata, or unvegetated areas), the presence of soil microbes in the native soil amendments (live or sterile), and the presence of the commercial AM fungi (present or absent). Native soils from vegetated areas contained 149% more AM fungal spores than unvegetated areas. The commercial AM fungi, when combined with previously vegetated native soils, increased aboveground biomass of P. amarum by 26%. Effects on belowground biomass were weaker, although the addition of any microbes decreased the root:shoot ratio. The origin of native soil amendments can influence restoration outcomes. In this case soil from areas with vegetation outperformed soil from areas without vegetation. Combining native soils with commercial AM fungi may provide a strategy for increasing plant performance while also maintaining other ecosystem functions provided by native microbes.
- ArticleSene DR, Watashi DM.Cureus. 2021 Sep;13(9):e17865.Leukemoid reaction is defined by a leukocyte level above 50 x 103/µL with a predominance of mature neutrophils and the presence of immature granulocytic forms in the peripheral blood (left shift). We report a case of a 36-year-old woman with severe coronavirus disease 2019 (COVID-19) infection admitted to the ICU with a leukocytosis of 70.9 x 103/µL white blood cells (WBC) throughout her hospitalization. A left shift with bandemia along with toxic granulations was also noticed and further investigation excluded more commonly known causes. A presumptive diagnosis of leukemoid reaction was made secondary to COVID-19 infection; however, it could not be confirmed since workup for lymphoproliferative disorders could not be performed as the patient passed away. The leukemoid reaction could be associated with severe COVID-19 infection; however, more data are needed to evaluate this association.
- ArticleUnoki M, Sharif J, Saito Y, Velasco G, Francastel C, Koseki H, Sasaki H.Sci Rep. 2020 10 20;10(1):17865.Immunodeficiency, centromeric instability, facial anomalies (ICF) syndrome is a rare autosomal recessive disorder that is caused by mutations in either DNMT3B, ZBTB24, CDCA7, HELLS, or yet unidentified gene(s). Previously, we reported that the CDCA7/HELLS chromatin remodeling complex facilitates non-homologous end-joining. Here, we show that the same complex is required for the accumulation of proteins on nascent DNA, including the DNMT1/UHRF1 maintenance DNA methylation complex as well as proteins involved in the resolution or prevention of R-loops composed of DNA:RNA hybrids and ssDNA. Consistent with the hypomethylation state of pericentromeric repeats, the transcription and formation of aberrant DNA:RNA hybrids at the repeats were increased in ICF mutant cells. Furthermore, the ectopic expression of RNASEH1 reduced the accumulation of DNA damage at a broad range of genomic regions including pericentromeric repeats in these cells. Hence, we propose that hypomethylation due to inefficient DNMT1/UHRF1 recruitment at pericentromeric repeats by defects in the CDCA7/HELLS complex could induce pericentromeric instability, which may explain a part of the molecular pathogenesis of ICF syndrome.
- ArticleJiang YH, Zhu Y, Chen S, Wang HL, Zhou Y, Tang FQ, Jian Z, Xiao YB.Sci Rep. 2019 11 28;9(1):17865.Cardiomyocyte (CM) loss is a characteristic of various heart diseases, including ischaemic heart disease. Cardiac regeneration has been suggested as a promising strategy to address CM loss. Although many studies of regeneration have focused mainly on mononucleated or diploid CM, the limitations associated with the cytokinesis of polyploid and multinucleated CMs remain less well known. Here, we show that β-catenin, a key regulator in heart development, can increase cytokinesis in polyploid multinucleated CMs. The activation of β-catenin increases the expression of the cytokinesis-related factor epithelial cell transforming 2 (ECT2), which regulates the actomyosin ring and thus leads to the completion of cytokinesis in polyploid CMs. In addition, hypoxia can induce polyploid and multinucleated CMs by increasing factors related to the G1-S-anaphase of the cell cycle, but not those related to cytokinesis. Our study therefore reveals that the β-catenin can promote the cytokinesis of polyploid multinucleated CMs via upregulation of ECT2. These findings suggest a potential field of polyploid CM research that may be exploitable for cardiac regeneration therapy.
- ArticleShichiri M, Nonaka D, Lee LJ, Tanaka K.Sci Rep. 2018 12 14;8(1):17865.Although orphan G protein-coupled receptors (GPCRs) have been used as targets to discover unidentified natural ligands, increasing numbers of non-GPCRs have been found to mediate important biological functions. Bioinformatics of genome and cDNA resources predict putative bioactive peptides, demanding an alternative approach to efficiently unravel cell surface targets. In silico analysis of a full-length cDNA library previously allowed us to identify salusin-β, a parasympathomimetic/pro-atherosclerotic peptide with unique physicochemical properties. Here, we show that the β-chain of ATP synthase is a cell surface receptor for salusin-β by utilizing artificial liposomes embedded with endogenous membrane proteins directly transferred from animal tissues while retaining the ligand-binding capability. Conventional techniques using detergents identified a β-actin-profilin complex as membrane-associated salusin-β-binding proteins, but failed to identify the cell surface receptor. Since the α-chain of ATP synthase is a principal cell surface target for angiostatin, a potent endogenous angiogenesis inhibitor, we investigated whether salusin-β modulates angiogenesis. Salusin-β inhibited cell surface ATP synthase activity and prevented sarcoma cell-induced angiogenesis in an in vivo mouse air sac model. Therefore, salusin-β binds to membrane-bound ATP synthase and acts as an angiogenesis inhibitor. The current methodology allows the identification of novel cell surface targets, irrespective of the receptor structure.
- ArticleHaberberger D, Tochitsky S, Joshi C.Opt Express. 2010 Aug 16;18(17):17865-75.The generation of a record peak-power of 15 TW (45 J, 3 ps) in a single CO(2) laser beam is reported. Using a master oscillator-power amplifier laser system, it is shown that up to 100 J of energy can be extracted in a train of 3 ps laser pulses separated by 18 ps, a characteristic time of the CO(2) molecule. The bandwidth required for amplifying the short injected laser pulse train in a 2.5 atm final CO(2) amplifier is provided by field broadening of the medium at intensities of up to 140 GW/cm(2). The measured saturation energy for 3 ps pulses is 120 mJ/cm(2) which confirms that energy is simultaneously extracted from six rovibrational lines.
- ArticleLyu M, Wang W, Wang H, Wang H, Li G, Chen N, Situ G.Sci Rep. 2017 12 19;7(1):17865.In this manuscript, we propose a novel framework of computational ghost imaging, i.e., ghost imaging using deep learning (GIDL). With a set of images reconstructed using traditional GI and the corresponding ground-truth counterparts, a deep neural network was trained so that it can learn the sensing model and increase the quality image reconstruction. Moreover, detailed comparisons between the image reconstructed using deep learning and compressive sensing shows that the proposed GIDL has a much better performance in extremely low sampling rate. Numerical simulations and optical experiments were carried out for the demonstration of the proposed GIDL.
- ArticlePark SH, Do HK, Jo GY.Medicine (Baltimore). 2019 Nov;98(44):e17865.RATIONALE: Most cases of foot drop are known to result from lower motor neuron pathologies, particularly lumbar radiculopathy and peripheral neuropathy, including common peroneal neuropathy. To improve the prognosis of foot drop, it is important to quickly and accurately diagnose the etiology and provide appropriate treatment.
PATIENT CONCERNS: A 65-year-old female patient with a history of L4-5 intervertebral disc herniation presented with right foot drop that had developed 1 month previously.
DIAGNOSIS: Electrodiagnostic examination revealed common peroneal neuropathy combined with L5 radiculopathy, with the former being the main cause of the foot drop. MRI of the right knee was performed to identify the cause of the peroneal nerve lesion, which revealed an intraneural ganglion cyst in the common peroneal nerve.
INTERVENTIONS: The patient was treated by ultrasound-guided percutaneous cyst aspiration and corticosteroid injection into the decompressed ganglion, followed by strengthening exercise, electrical stimulation therapy, and prescription of an ankle foot orthosis.
OUTCOMES: We confirmed regeneration of the injured peroneal nerve at the follow-up electrodiagnostic examination 12 weeks after the intervention. In addition, the manual motor power test demonstrated an increase in the ankle dorsiflexor function score by one grade.
LESSONS: Diagnosing the cause of foot drop can be difficult with multiple co-existing pathologies, and consideration of various possible etiologies is the key for appropriate diagnosis and treatment. In addition to imaging modalities such as MRI, electrodiagnostic examination can help to improve diagnostic accuracy. Intraneural ganglion cyst of the common peroneal nerve is rare, but should be considered as a possible cause of foot drop. - ArticleShor O, Benninger F, Khrennikov A.Sci Rep. 2023 Oct 19;13(1):17865.Quantum mechanics (QM) is derived based on a universe composed solely of events, for example, outcomes of observables. Such an event universe is represented by a dendrogram (a finite tree) and in the limit of infinitely many events by the p-adic tree. The trees are endowed with an ultrametric expressing hierarchical relationships between events. All events are coupled through the tree structure. Such a holistic picture of event-processes was formalized within the Dendrographic Hologram Theory (DHT). The present paper is devoted to the emergence of QM from DHT. We used the generalization of the QM-emergence scheme developed by Smolin. Following this scheme, we did not quantize events but rather the differences between them and through analytic derivation arrived at Bohmian mechanics. We remark that, although Bohmian mechanics is not the main stream approach to quantum physics, it describes adequately all quantum experiments. Previously, we were able to embed the basic elements of general relativity (GR) into DHT, and now after Smolin-like quantization of DHT, we can take a step toward quantization of GR. Finally, we remark that DHT is nonlocal in the treelike geometry, but this nonlocality refers to relational nonlocality in the space of events and not Einstein's spatial nonlocality. By shifting from spatial nonlocality to relational we make Bohmian mechanics less exotic.
- ArticleKong EH, Maimani F, Prakash GKS, Ronney PD.Sci Rep. 2024 Aug 01;14(1):17865.Hydrocarbon fuels contain approximately 50 times more energy per unit mass than commercial batteries, thus converting even 10% of the energy contained in hydrocarbon fuels to electrical energy could present a more mass-efficient electrical energy source than batteries. Considering the storability of hydrocarbon fuels compared to hydrogen, the viability of direct hydrocarbon polymer electrolyte membrane fuel cells was examined. With extremely pure (> 99.99%) propane, the cell Open-Circuit Voltage (OCV) was only 0.05 V and produced negligible power. However, with addition of trace quantities of unsaturated hydrocarbons, the cell had an OCV of 0.85 V and produced power, even after the unsaturated hydrocarbon addition was discontinued. At sufficiently high current densities, power output gradually decreased then the cell rapidly "extinguished" but by periodically shutting off the current for short time intervals the average power density could be increased significantly. Chemical analysis revealed that no significant amounts of hydrocarbon intermediates or CO were present in the effluent and that conversion of the hydrocarbon fuel to CO2 and H2O was nearly complete. An analytical model incorporating the relative rates of conversion of active anode catalyst sites to inactive sites and vice versa was developed to interpret this behavior. The model predictions were consistent with the experimental observations; possible physical mechanisms are discussed.
- ArticleRegulacio MD, Tee SY, Lim SH, Teng CP, Koh LD, Liu S, Han MY.Nanoscale. 2017 Nov 23;9(45):17865-17876.Tetrahedrite (Cu12Sb4S13) is a highly promising environmentally friendly material for energy conversion applications but its synthesis generally requires several days of heating at high temperature conditions. To fabricate tetrahedrite in a more rapid way and under milder conditions, solvothermal synthesis has been recently explored. However, a common problem faced when using this technique is the formation of significant amounts of other ternary Cu-Sb-S phases along with the desired tetrahedrite phase. Here, we present an optimized solvothermal procedure for synthesizing high-purity samples of tetrahedrite at moderate temperatures and reasonable heating times. The as-prepared samples are single-crystalline nanometer-sized structures having multiple voids or pores. By modifying certain experimental parameters such as the reaction temperature and heating time, we have shown that we can alter the nanocrystal architecture. The formation mechanism was investigated and it was found that these porous tetrahedrite nanostructures are a product of the non-classical oriented aggregation growth process. Porosity in nanomaterials is known to improve material properties and is desirable in many important applications so the construction of void-containing tetrahedrite nanostructures will potentially extend the utility of tetrahedrite to a wider range of applications. In this work, we explore its possible use as a photothermal-responsive drug delivery vehicle.
- ArticleLi M, Zhou S, Wang R, Yu Y, Wong H, Luo Z, Li H, Gan L, Zhai T.Nanoscale. 2018 Sep 27;10(37):17865-17872.h-BN is a widely used ultrathin insulator that can be synthesized in a controllable manner by chemical vapor deposition, similar to the growth of graphene. However, it is challenging to grow large-size single crystalline h-BN because of the ambiguous understanding of its growth mechanism. In this study, we propose a novel in situ formed nanoparticle-assisted growth strategy for large-size single crystalline h-BN growth on conventional polycrystalline copper. We found that the areal nucleation density of h-BN can be suppressed from ∼105 nuclei per mm2 to ∼102 nuclei per mm2 by the in situ formed nanoparticles that were introduced by pre-oxidation. Thus, single crystalline h-BN with lateral length of up to ∼102 μm was readily synthesized. Furthermore, for first time we discovered that the areal nucleation density of h-BN initially decreases and then increases under extreme annealing conditions, indicating that there is a competition-induced limit for suppressing the nucleation of h-BN on copper. This mechanism is universal for h-BN and graphene synthesis, which probably paves the way for large-size graphene/h-BN heterostructures synthesis in the future.
- ArticleChen Y, Wang L.Sci Rep. 2015 Dec 08;5:17865.Structural biological materials have developed heterogeneous and hierarchical architectures that are responsible for the outstanding performance to provide protection against environmental threats including static and dynamic loading. Inspired by this observation, this research aims to develop new material and structural concepts for broadband vibration mitigation. The proposed composite materials possess a two-layered heterogeneous architecture where both layers consist of high-volume platelet-shape reinforcements and low-volume matrix, similar to the well-known "brick and mortar" microstructure of biological composites. Using finite element method, we numerically demonstrated that broadband wave attenuation zones can be achieved by tailoring the geometric features of the heterogeneous architecture. We reveal that the resulting broadband attenuation zones are gained by directly superimposing the attenuation zones in each constituent layer. This mechanism is further confirmed by the investigation into the phonon dispersion relation of each layer. Importantly, the broadband wave attenuation capability will be maintained when the mineral platelet orientation is locally manipulated, yet a contrast between the mineral platelet concentrations of the two constituent layers is essential. The findings of this work will provide new opportunities to design heterogeneous composites for broadband vibration mitigation and impact resistance under mechanically challenging environmental conditions.
- ArticleBaweja R, Verma M, Gautam S, Upreti S, Goyal N.RSC Adv. 2024 May 28;14(25):17855-17865.The escalating demand for energy storage underscores the significance of supercapacitors as devices with extended lifespans, high energy densities, and rapid charge-discharge capabilities. Ceria (CeO2), known for its exceptional properties and dual oxidation states, emerges as a potent material for supercapacitor electrodes. This study enhances its capacitance by integrating it with Metal-Organic Frameworks (MOFs), carbon-rich compounds noted for their good conductivity. In our research, hollow ceria (h-ceria) is synthesized via hydrothermal methods and amalgamated with Ce-MOF, employing 2,6-dinaphthalene dicarboxylic acid as a ligand, to fabricate Ce-MOF@h-CeO2 composites. The structural and morphological characteristics of the composite are methodically examined using X-ray Diffraction (XRD), Field Emission Scanning Electron Microscopy (FE-SEM), and Fourier-Transform Infrared (FT-IR) spectroscopy. The band gap of the materials is ascertained through UV-Diffuse Reflectance Spectroscopy (UV-DRS). Electrochemical behavior and redox properties of the Ce-MOF composites are explored using Cyclic Voltammetry (CV), Galvanostatic Charge and Discharge (GCD), and Electrochemical Impedance Spectroscopy (EIS), providing insights into the material's stability. Electrochemical characterization of the composite reveals maximum specific capacitance, energy density and power density are 2643.78 F g-1 at a scan rate of 10 mV s-1, 249.22 W h kg-1, and 7.9 kW kg-1, respectively. Additionally, the specific capacitance of Ce-MOF synthesized with a 2,6-dinaphthalene dicarboxylic acid (NDC) ligand reaches 995.59 F g-1, surpassing that of Ce-MOF synthesized using a 1,3,5-tricarboxylic acid (H3BTC) ligand. These findings highlight the promising economic potential of high-performance, environmentally sustainable, and cost-effective energy storage devices. The innovative Ce-MOF@h-CeO2 composite materials at the core of this research pave the way for advancing the field of energy storage solutions.
- ArticleZolnhofer EM, Opalade AA, Jackson TA, Heinemann FW, Meyer K, Krzystek J, Ozarowski A, Telser J.Inorg Chem. 2021 Dec 06;60(23):17865-17877.Octahedral coordination complexes of the general formula trans-[MX2(R2ECH2CH2ER2)2] (MII = Ti, V, Cr, Mn; E = N, P; R = alkyl, aryl) are a cornerstone of both coordination and organometallic chemistry, and many of these complexes are known to have unique electronic structures that have been incompletely examined. The trans-[CrCl2(dmpe)2] complex (dmpe = Me2PCH2CH2PMe2), originally reported by Girolami and co-workers in 1985, is a rare example of a six-coordinate d4 system with an S = 1 (spin triplet) ground state, as opposed to the high-spin (S = 2, spin quintet) state. The ground-state properties of S = 1 systems are challenging to study using conventional spectroscopic methods, and consequently, the electronic structure of trans-[CrCl2(dmpe)2] has remained largely unexplored. In this present work, we have employed high-frequency and -field electron paramagnetic resonance (HFEPR) spectroscopy to characterize the ground-state electronic structure of trans-[CrCl2(dmpe)2]. This analysis yielded a complete set of spin Hamiltonian parameters for this S = 1 complex: D = +7.39(1) cm-1, E = +0.093(1) (E/D = 0.012), and g = [1.999(5), 2.00(1), 2.00(1)]. To develop a detailed electronic structure description for trans-[CrCl2(dmpe)2], we employed both classical ligand-field theory and quantum chemical theory (QCT) calculations, which considered all quintet, triplet, and singlet ligand-field states. While the high density of states suggests an unexpectedly complex electronic structure for this "simple" coordination complex, both the ligand-field and QCT methods were able to reproduce the experimental spin Hamiltonian parameters quite nicely. The QCT computations were also used as a basis for assigning the electronic absorption spectrum of trans-[CrCl2(dmpe)2] in toluene.