bluuebunny/crossref_metadata_2025 huggingface dataset:
Crystallographic Characterization of Lu2O@Cs(6)‐C82 and Er2O@Cs(6)‐C82: The Role of Metal Species on Cluster Configuration†
Authors: Yu Pengwei , Mei Haocheng , Hu Shuaifeng , Pan Changwang , Shen Wangqiang , Yu Pengyuan , Guo Kun , Xie Yunpeng , Akasaka Takeshi , Bao Lipiao , Lu Xing
Published: April 2023

Comprehensive Summary

Intramolecular interactions are fundamental for the unique structures and outstanding properties of metallofullerenes. However, how the internal metal species interplay with the cluster configuration inside oxide clusterfullerenes remains poorly understood. Herein, we successfully captured two oxide clusterfullerenes with different metals, namely, Lu2O@C82 and Er2O@C82, to elucidate the role of metal species in tuning cluster configuration. The two molecules have been fully characterized by mass spectrometry, Vis‐NIR absorption spectroscopy, cyclic voltammetry, and single‐crystal X‐ray diffraction. Crystallographic data show that their isomeric cages were both determined as Cs(6)‐C82. Further structural analysis reveals that the Lu1‐O‐Lu2 angle value in Lu2O@Cs(6)‐C82 is much larger than the Er1‐O‐Er2 angle value in Er2O@Cs(6)‐C82, indicating that the configuration of the endohedral oxide clusters is flexible and dependent on the metal ion radius. Additionally, electrochemical studies suggest that the variation in entrapped metal species causes differences in redox properties, for which the first oxidation and first reduction potentials of Lu2O@Cs(6)‐C82 are shifted positively and negatively, respectively, compared to the counterparts of Er2O@Cs(6)‐C82, resulting in a larger electrochemical band‐gap.
Feasibility of an online consensus approach for the diagnosis of cognitive impairment and dementia in rural South Africa
Authors: Bassil Darina T. , Farrell Meagan T. , Weerman Albert , Guo Muqi , Wagner Ryan G. , Brickman Adam M. , Glymour M. Maria , Langa Kenneth M. , Manly Jennifer J. , Tipping Brent , Butler India , Tollman Stephen , Berkman Lisa F.
Published: April 2023

INTRODUCTION

We describe the development and feasibility of using an online consensus approach for diagnosing cognitive impairment and dementia in rural South Africa.

METHODS

Cognitive assessments, clinical evaluations, and informant interviews from Cognition and Dementia in the Health and Aging in Africa Longitudinal Study (HAALSI Dementia) were reviewed by an expert panel using a web‐based platform to assign a diagnosis of cognitively normal, mild cognitive impairment (MCI), or dementia.

RESULTS

Six hundred thirty‐five participants were assigned a final diagnostic category, with 298 requiring adjudication conference calls. Overall agreement between each rater's independent diagnosis and final diagnosis (via the portal or consensus conference) was 78.3%. A moderate level of agreement between raters’ individual ratings and the final diagnostic outcomes was observed (average κ coefficient = 0.50).

DISCUSSION

Findings show initial feasibility in using an online consensus approach for the diagnosis of cognitive impairment and dementia in remote, rural, and low‐resource settings.
Who did the ACA Medicaid expansion impact? Estimating the probability of being a complier
Authors: Chu Benjamin C.
Published: April 2023

Who enrolled in Medicaid as a consequence of the Affordable Care Act (ACA)? Using the 2010–2017 American Community Survey, I estimate how characteristics relating to work status and race/ethnicity affect the probability that an individual will be a complier, defined as those induced by the ACA Medicaid expansion to obtain Medicaid coverage. Across all states, I find that part‐time workers, not non‐workers, are the most likely to be compliers. This finding is not consistent with certain notions that Medicaid participants are the “undeserving poor” – a sentiment that may have hindered efforts to expand Medicaid in certain states. Additionally, I find that in non‐expansion states, many of which have high Black populations, the probability of being a complier is higher for Blacks than for other racial/ethnic groups, suggesting that Black people in non‐expansion states would be the largest beneficiaries of any new expansions. This paper not only identifies the types of individuals who were already impacted by the expansion but also identifies which populations would benefit the most from subsequent expansions.
Evaluation of different treatment modalities for diffuse uterine leiomyomatosis: A case series report and review of the literature
Authors: Jin Xia , Cao Yang , Mi Kaihua , Jiang Ying , Fan Qingbo , Shi Honghui
Published: April 2023

Objective

To provide perspectives on preoperative diagnosis and conservative treatment for diffuse uterine leiomyomatosis (DUL).

Methods

The clinical characteristics, management, and outcome of the five cases diagnosed with DUL receiving surgical treatment at Peking Union Medical College Hospital between January 2010 and December 2021 were retrospectively analyzed.

Results

DUL is a diagnosis based on histopathology. It is a subtype of uterine leiomyoma, characterized by innumerable, poorly circumscribed hypercellular nodules of bland smooth muscle cells with no cytologic atypia diffusely involving the myometrium. Clinical manifestations, including menorrhagia, anemia, and infertility, are similar to those of typical uterine leiomyomas, making a definitive preoperative diagnosis difficult. Magnetic resonance imaging plays an important role in the pre‐treatment mapping. Conservative surgery can reduce the uterine volume and improve the contour of the uterine cavity, thereby relieving symptoms of menorrhagia and improving the chance of conception. Gonadotropin‐releasing hormone (GnRH) agonist therapy is of great significance for controlling vaginal bleeding, reducing uterine volume, and delaying postoperative recurrence, and can be used alone or as postoperative adjuvant therapy for conservative surgery.

Conclusion

The treatment goal for DUL patients with fertility‐sparing request should not aim at complete fibroid removal. A successful pregnancy can be achieved following conservative surgery and/or GnRH agonist therapy.
Schizophrenia and obesity: May the gut microbiota serve as a link for the pathogenesis?
Authors: Wu Hui , Liu Yaxi , Wang Jie , Chen Shengyun , Xie Liwei , Wu Xiaoli
Published: April 2023

Schizophrenia (SZ) places a tremendous burden on public health as one of the leading causes of disability and death. SZ patients are more prone to developing obesity than the general population from the clinical practice. The development of obesity frequently causes poor psychiatric outcomes in SZ patients. In turn, maternal obesity during pregnancy has been associated with an increased risk of SZ in offspring, suggesting that these two disorders may have shared neuropathological mechanisms. The gut microbiota is well known to serve as a major regulator of bidirectional interactions between the central nervous system and the gastrointestinal tract. It also plays a critical role in maintaining physical and mental health in humans. Recent studies have shown that the dysbiosis of gut microbiota is intimately associated with the onset of SZ and obesity through shared pathophysiological mechanisms, particularly the stimulation of immune inflammation. Therefore, gut microbiota may serve as a common biological basis for the etiology in both SZ and obesity, and the perturbed gut–brain axis may therefore account for the high prevalence of obesity in patients with SZ. On the basis of these findings, this review provides updated perspectives and intervention approaches on the etiology, prevention, and management of obesity in SZ patients by summarizing the recent findings on the role of gut microbiota in the pathogenesis of SZ and obesity, highlighting the role of gut‐derived inflammation.
Front Cover
Authors: Bian Yupei , Li Yang , Liu Kang , He Houshu , Feng Yingmei , Yu Xia
Published: April 2023

Surface enhanced infrared spectroscopy (SEIRA) using resonant nanostructures can distinguish composition and constitution of label‐free samples with low concentration. In this study, we designed a broadband dendric nanostructure and quantified the relationship between structure parameters and resonance. Precise tuning of structure parameters enables the detection of SARS‐CoV‐2 nucleocapsid protein at the solution concentration of 40 μg/ml. This work represents a systematic approach for SEIRA toward biomolecular characterization.

Further details can be found in the article by Yupei Bian, Yang Li, Kang Liu, Houshu He, Yingmei Feng, and Xia Yu (e202200277).

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Assessment of habitat‐specific competition for oral rabies vaccine baits between raccoons and opossums
Authors: Helton James L. , Hill Jacob E. , Bernasconi David A. , Dixon Wesley C. , Chipman Richard B. , Gilbert Amy T. , Beasley James C. , Dharmarajan Guha , Rhodes Olin E.
Published: April 2023

Throughout the eastern United States, the National Rabies Management Program (NRMP) distributes oral rabies vaccine (ORV) baits to manage rabies virus circulation in raccoon (Procyon lotor) populations. The consumption of vaccine baits by non‐target species including Virginia opossums (Didelphis virginiana) may reduce the effectiveness of ORV programs, but competition for baits remains poorly quantified in many areas of the southeastern United States. We distributed placebo ORV baits injected with a biomarker across 4 land cover types (bottomland hardwood, upland pine, riparian, isolated wetland) on the Savannah River Site in South Carolina, USA, 2017–2019. We then trapped and collected whiskers from 247 raccoons and 78 opossums to assess biomarker presence using fluorescent microscopy. Our data revealed greater bait uptake probability by raccoons (estimated x̅ = 0.30, 95% CI = 0.19–0.44) compared to opossums (estimated x̅ = 0.11, 95% CI = 0.05–0.23) across all cover types surveyed. Probability of bait consumption was not affected by cover type or the abundance of raccoons or opossums. Among raccoons, males were more likely to consume baits than females (estimated x̅ = 0.28, 95% CI = 0.17–0.44 for males and 0.14, 95% CI = 0.05–0.31 for females) and probability of consumption increased by 0.08 with each additional day trapped during the 10‐day trapping session. Uptake rates for raccoons were relatively low compared to other studies and not influenced by competition with opossums. These low consumption rates indicate that additional research addressing the roles of baiting season, bait density, and resource selection will be important to maximize ORV bait uptake by target species in these southeastern landscapes.
Factors influencing incubation behavior and nesting success of yellow‐billed loons in Arctic Alaska
Authors: Parrett Julie P. , Johnson Charles B. , Gall Adrian E. , Prichard Alexander K.
Published: April 2023

Reductions in nest attendance can increase predation risk and, therefore, reduce nesting success of ground‐nesting birds. We recorded the incubation behavior, nest predators, and nesting success of yellow‐billed loons (Gavia adamsii) at 2 adjacent study areas with differing amounts of industrial activity on the Arctic Coastal Plain of Alaska, USA, during 2008–2015 and 2019. Successful pairs had higher incubation constancies (97.3 ± 1.7% [SE],n = 96 nests) than failed pairs (91.6 ± 3.1%,n = 79 nests) and took fewer and shorter recesses than failed pairs. The intrusion of conspecifics into territories significantly lowered the daily incubation constancy of nesting pairs. Daily incubation constancy also declined as the daily maximum temperature increased, especially during periods with little wind. Both conditions contributed to nest failure. Predation was the primary cause of nest failure, with glaucous gulls (Larus hyperboreus) and parasitic jaegers (Stercorarius parasiticus) accounting for 41% of the nest failures. These avian predators took advantage of unattended nests, underscoring the consequence of disrupting incubation behavior. In both study areas, nest survival decreased as recess frequency increased. In the Colville Delta study area, loons with territories composed of separate nesting and brood‐rearing lakes had lower nest survival than loons that used 1 lake for both activities. In the National Petroleum Reserve‐Alaska study area (NPR‐A), loons nesting on shorelines and peninsulas had lower nest survival than those nesting on islands and nest survival decreased as the proportion of days with intruders increased. The overall probability of a nest hatching ≥1 egg in the Colville Delta study area was 0.40 (95% CI = 0.26–0.54) and was 0.68 (95% CI = 0.40–0.91) in the NPR‐A study area. Our results demonstrate the importance of nest attendance by yellow‐billed loons in warding off nest predators on the Arctic Coastal Plain of Alaska and provide a mechanism that shows how a warming Arctic climate could negatively affect yellow‐billed loons.
Spinocerebellar Ataxia 36 is a Frequent Cause of Hereditary Ataxia in Eastern Spain
Authors: Baviera‐Muñoz Raquel , Carretero‐Vilarroig Lidón , Muelas Nuria , Sivera Rafael , Sopena‐Novales Pablo , Martínez‐Sanchis Begoña , Sastre‐Bataller Isabel , Campins‐Romeu Marina , Martínez‐Torres Irene , García‐Verdugo Jose Manuel , Millán Jose M. , Jaijo Teresa , Aller Elena , Bataller Luis
Published: April 2023

Background

Autosomal dominant spinocerebellar ataxia 36 (SCA36) is caused by hexanucleotide repeat expansion in the NOP56 gene.

Objectives

To assess frequency, clinical and genetic features of SCA36 in Eastern Spain.

Methods

NOP56 expansion was tested in a cohort of undiagnosed cerebellar ataxia families (n = 84). Clinical characterization and haplotype studies were performed.

Results

SCA36 was identified in 37 individuals from 16 unrelated families. It represented 5.4% of hereditary ataxia patients. The majority were originally from the same region and displayed a shared haplotype. Mean age at onset was 52.5 years. Non‐ataxic features included: hypoacusis (67.9%), pyramidal signs (46.4%), lingual fasciculations/atrophy (25%), dystonia (17.8%), and parkinsonism with evidence of dopaminergic denervation (10.7%).

Conclusions

SCA36 is a frequent cause of hereditary ataxia in Eastern Spain, and is associated with a strong founder effect. SCA36 analysis should be considered prior to other studies, especially in AD presentations. Parkinsonism reported here broadens SCA36 clinical spectrum.
Premonitory Urge and Tic Severity, Comorbidities, and Quality of Life in Chronic Tic Disorders
Authors: Brandt Valerie , Essing Jana , Jakubovski Ewgeni , Müller‐Vahl Kirsten
Published: April 2023

Background

Tics are intimately associated with premonitory urges (PU) but knowledge about urges is still limited, with small sample sizes often limiting the generalizability of findings.

Objectives

This study addressed the following open questions: (1) is tic severity associated with urge severity, (2) how common is relief, (3) which comorbidities are associated with urges, (4) are urges, tics, and comorbidities associated with lower quality of life, and (5) can complex and simple, motor and vocal tics be differentiated based on PU?

Methods

N = 291 patients who reported a confirmed diagnosis of chronic primary tic disorder (age = 18–65, 24% female) filled out an online survey assessing demographic data, comorbid conditions, location, quality and intensity of PU, as well as quality of life. Every tic was recorded, and whether the patient experienced a PU, the frequency, intensity, and quality of that urge.

Results

PU and tic severity were significantly associated, and 85% of urge‐related tics were followed by relief. A diagnosis of attention deficit/hyperactivity disorder (ADHD) or depression, female gender, and older age increased the likelihood of experiencing PU, while more obsessive compulsive (OCD) symptoms and younger age were associated with higher urge intensities. PU, complex vocal tics, ADHD, OCD, anxiety, and depression were related to lower quality of life. Motor and vocal, complex and simple tics did not differ regarding PU intensity, frequency, and quality, or relief.

Conclusions

The results shed light on the relationship between PU, tics, comorbidities, age, gender, and quality of life in tic disorders.
A GPU‐accelerated Monte Carlo dose computation engine for small animal radiotherapy
Authors: Liu Zihao , Zheng Cheng , Zhao Ning , Huang Yunwen , Chen Jiahao , Yang Yidong
Published: April 2023

Background

Accurate dose computation is critical in precision small animal radiotherapy. The Monte Carlo simulation method is the gold standard for radiation dose computation but has not been widely implemented in practice due to its low computation efficiency.

Purpose

This study aims to develop a GPU‐accelerated radiation dose engine (GARDEN) based on the Monte Carlo simulation method for fast and accurate dose computation.

Methods

In the GARDEN simulation, Compton scattering, Rayleigh scattering, and photoelectric effect were considered. The Woodcock tracking algorithm and GPU‐specific acceleration techniques were used to obtain a high computational efficiency. Benchmark studies against both Geant4 simulations and experimental measurements were performed for various phantoms and beams. Finally, a conformal arc treatment plan was designed for a lung tumor to further evaluate the accuracy and efficiency in small animal radiotherapy.

Result

The engine attained a speed‐up of 1232 times in a homogeneous water phantom and 935 times in a water‐bone‐lung heterogeneous phantom when compared with Geant4. Both the depth‐dose curves and cross‐sectional dose profiles for various radiation field sizes showed a great match between measurements and the GARDEN calculations. For in vivo dose validation, the differences between calculations and measurements in the mouse thorax and abdomen were 2.50% ± 1.50% and 1.56% ± 1.40%, respectively. The computation time for an arc treatment plan delivered from 36 angles was 2 s at a <1% uncertainty level using an NVIDIA GeForce RTX 2060 SUPER GPU. When compared with Geant4, the 3D gamma comparison passing rate was 98.7% at 2%/0.3 mm criteria.

Conclusion

GARDEN can perform fast and accurate dose computations in heterogeneous tissue environments and is expected to play a vital role in image‐guided precision small animal radiotherapy.
Study on the effect of hydro‐chemical dissolution on shear properties of rock fractures using the improved discontinuous deformation analysis
Authors: Gao Jingyao , Chen Guangqi , Mitani Yasuhiro , Gong Shilin , Feng Chaofan
Published: April 2023

Hydro‐chemical erosion has critical effects on the short‐ and long‐term stability of fractured rock masses in subsurface engineering. Attempts have been made to study this water‐rock interaction process using numerical approaches. However, the majority of the existing approaches quantify the degradation based on the homogeneity hypothesis, which leads to unrealistic results in the case of rock mass with discontinuities. In this study, the hydro‐chemical degradation is represented through geometrical variation of a single crack and reflected in the modified bilinear constitutive model by introducing the hydro‐chemical damage factor. Then, discontinuous deformation analysis (DDA) method embedded in such improvements is chosen to implement the direct shearing process of the rock fracture after hydro‐chemical erosion. The results reveal that the peak shear strength decrease with the increase in the acidity solutions, and a logarithmic relation is found between the decreasing percentage of shear properties and soaking time, which are consistent with the laboratory results. Besides, based on the proposed method, the change in peak shear strength presents synchronism with the variation in the mineral ion and concentration, shown to be in good agreement with the basic understanding of the dissolution process. In addition, the failure patterns of the sheared samples under different normal stress are studied. This research provides an effective tool to quantify the hydro‐chemical damage from the microscale and will be a significant complement to the coupled numerical analysis of the water‐rock interaction process.
Reduced order mathematical homogenization method for polycrystalline microstructure with microstructurally small cracks
Authors: Xia Damin , Oskay Caglar
Published: April 2023

In this manuscript, a reduced order homogenization model is developed for polycrystalline microstructures with microstructurally small cracks. The proposed approach employs and advances the eigendeformation‐based homogenization method to account for the plastic deformation within the microstructure and the presence of cracks. A novel approach to construct the reduced order basis for the separation field is proposed for approximating crack opening profiles of kinked cracks. To capture the variable stress fields around the crack tips, a domain partitioning strategy that automatically refines the reduced order parts in these regions is proposed. The model performance is evaluated against reference crystal plasticity finite element (CPFE) simulations under various loading conditions and crack configurations. Both the overall and local response predictions show reasonable accuracy with only a fraction of the computational cost of the reference simulations.
Effects of types and concentrations of modified Cloisite Clays on properties of chitosan nanocomposites for food packaging
Authors: Caner Cengiz , Rahvali Fatih , Yüceer Muhammed , Oral Ayhan
Published: April 2023

Biodegradable chitosan has excellent film‐forming properties compared to other biodegradables but also some limitations, such as poor water barrier and low mechanical strength. Thus, in this research, the effects of various types (Cloisite Ca, 15A, 20A, and 30B) and concentrations (0.5, 1, 2.5, and 5 wt%) of Cloisite on barrier, mechanical, structural and thermal properties on chitosan films were investigated. Cloisite was revealed to significantly lower the lightness (L*) depending on the type and concentration of Cloisite. The films containing Cloisite significantly improved oxygen barrier properties by 34.5%–73.6% compared to control, particularly Cloisite 30B. Cloisite 20A and Ca were found to significantly improve the water barrier by up to 84.61%, and Cloisite 20A and 30 B the tensile properties by up to 30%. The chitosan with less Cloisite content exhibited better smoothness and elongation. The dispersed Cloisite clays improved the thermal stability and enhanced the barrier and tensile properties of the chitosan with the increased Cloisite loading.
Advanced biodegradable thermoplastic elastomer/reduced graphene oxide nanocomposites by in situ compositing process
Authors: Zhong Runlian , Luan Zhennan , Yan Siwei , Cui Quande , Zhu Fuhao , Qi Qianqian , Wang Qingguo
Published: April 2023

In this article, aliphatic diols (1,3‐propylene glycol and 1,4‐butanediol), aliphatic dibasic acids (succinic acid, sebacic acid, and fumaric acid), and graphene oxide (GO), were used as raw materials to prepare the advanced biodegradable thermoplastic elastomer (BTPE)/reduced GO (rGO) nanocomposites through reactions of in situ melting condensation, chemical reduction, and chain extension. The rGO is well dispersed in BTPE matrix by means of its predispersion in aliphatic diols before the polycondensation of the polyester prepolymers. Tensile strength of the BTPE/rGO nanocomposite with GO dosage of 0.6 wt% increase from 8.2 MPa of BTPE to 15.6 MPa, and its elongation at break also increases simultaneously. Meanwhile, biodegradability and electrical conductivity of the BTPE/rGO nanocomposites with GO dosage of 1.0 wt% increase greatly compared with those of BTPE. The advanced BTPE/rGO nanocomposites have great potential values in the fields of biodegradable medical materials, antistatic and conductive materials, among other applications.
Integrated mass spectrometry imaging and metabolomics reveals sublethal effects of indoxacarb on the red fire ant Solenopsis invicta
Authors: Du Mingyi , Yin Zhibin , Xu Kaijie , Huang Yudi , Xu Yizhu , Wen Wenlin , Zhang Zhixiang , Xu Hanhong , Wu Xinzhou
Published: April 2023

BACKGROUND

Indoxacarb, representing an efficient insecticide, is normally made into a bait to spread the poison among red fire ants so that it can be widely applied in the prevention and control of Solenopsis invicta. However, the potential toxicity mechanism of S. invicta in response to indoxacarb remains to be explored. In this study, we integrated mass spectrometry imaging (MSI) and untargeted metabolomics methods to reveal disturbed metabolic expression levels and spatial distribution within the whole‐body tissue of S. invicta treated with indoxacarb.

RESULTS

Metabolomics results showed a significantly altered level of metabolites after indoxacarb treatment, such as carbohydrates, amino acids and pyrimidine and derivatives. Additionally, the spatial distribution and regulation of several crucial metabolites resulting from the metabolic pathway and lipids can be visualized using label‐free MSI methods. Specifically, xylitol, aspartate, and uracil were distributed throughout the whole body of S. invicta, while sucrose‐6′‐phosphate and glycerol were mainly distributed in the abdomen of S. invicta, and thymine was distributed in the head and chest of S. invicta. Taken together, the integrated MSI and metabolomics results indicated that the toxicity mechanism of indoxacarb in S. invicta is closely associated with the disturbance in several key metabolic pathways, such as pyrimidine metabolism, aspartate metabolism, pentose and glucuronate interconversions, and inhibited energy synthesis.

CONCLUSION

Collectively, these findings provide a new perspective for the understanding of toxicity assessment between targeted organisms S. invicta and pesticides. © 2023 Society of Chemical Industry.
Propensity score analysis with local balance
Authors: Li Yan , Li Liang
Published: April 2023

Most propensity score (PS) analysis methods rely on a correctly specified parametric PS model, which may result in biased estimation of the average treatment effect (ATE) when the model is misspecified. More flexible nonparametric models for treatment assignment alleviate this issue, but they do not always guarantee covariate balance. Methods that force balance in the means of covariates and their transformations between the treatment groups, termed global balance in this article, do not always lead to unbiased estimation of ATE. Their estimated propensity scores only ensure global balance but not the balancing property, which is defined as the conditional independence between treatment assignment and covariates given the propensity score. The balancing property implies not only global balance but also local balance—the mean balance of covariates in propensity score stratified sub‐populations. Local balance implies global balance, but the reverse is false. We propose the propensity score with local balance (PSLB) methodology, which incorporates nonparametric propensity score models and optimizes local balance. Extensive numerical studies showed that the proposed method can substantially outperform existing methods that estimate the propensity score by optimizing global balance, when the model is misspecified. The proposed method is implemented in the R package PSLB.
High Efficiency Photocatalyst with Ultra‐Fine Pd NPs Constructed at Room Temperature for CO2 Reduction
Authors: Pang Qing‐Qing , Fan Xi‐Zheng
Published: April 2023

The photocatalytic CO2 converted into the value‐added products is regarded as a green strategy for the conversion and utilization of energy. Herein, we develop a commodious SEA (strong electrostatic adsorption) strategy to synthesize Pd‐based photocatalysts with ultra‐fine Pd NPs (Pd/TiO2−S−B). As verified by experiments and characterizations, the ultra‐fine Pd NPs can inexorably heighten the reaction activity of catalyst, because it can provide several functions consist of improving the carrier separation efficiency, light absorption and CO2 molecules adsorption. Meanwhile, the interaction of Pd and substrate can prevent the agglomeration of Pd NPs in reaction process. The designed Pd/TiO2−S−B contributes excellent performance in a gas‐solid system. The yields of CO (105.1 μmol/g‐cat) and CH4 (254.3 μmol/g‐cat) detected, are about 5.25 and 6.24‐fold higher than those of pristine TiO2. Pd/TiO2−S−B also exhibits the forceful stability with acceptable decline of catalytic activity after three cycles. This opens the door for the preparation of high‐performance and steady photocatalysts by reliable and effortless strategies toward CO2 reduction.
Acidic Ionic Liquid Bridge Supported on Nano Rice Husk Ash: An Efficient Promoter for the Conversion of Nitriles to Their Corresponding 5‐Substituted 1H‐Tetrazoles and Amides
Authors: Mazloumi Masoumeh , Shirini Farhad
Published: April 2023

In this study, an efficient method is reported for the preparation of 5‐substituted 1H‐tetrazoles and amides using nano rice husk ash modified with an ionic liquid bridge [RHA‐[bip]‐NH2+ HSO4−] as a new heterogeneous catalyst. This reagent was obtained easily and simply from the preparation and consolidation of bis‐3‐(trimethoxysilylpropyl)‐ammonium hydrogen sulfate on nano rice husk ash and identified with different methods including FT‐IR, XRD, FESEM, TEM and TGA. All products using this catalyst were obtained in suitable times with excellent isolated yields without the formation of any by‐products. Heterogeneous nature of the reaction conditions, ease of the preparation of the catalyst and its stability and reusability are the other important features of this method.
Synthesis of Pyrazoline‐Embedded 1,2,3‐Triazole Derivatives via 1,3‐Dipolar Cycloaddition Reactions with in vitro and in silico Studies
Authors: Banu H. A. Nagma , Kalluraya Balakrishna , Manju N. , Ramu Ramith , Patil Shashank M. , Lokanatha Rai K. M. , Kumar Naveen
Published: April 2023

A series of hybrid molecules containing pyrazolines and 1,2,3‐triazoles have been synthesized via Cu(I) mediated 1,3‐dipolar cycloaddition reactions bearing para substituted azides and dipolarophile (acetylenes) as a reactive precursors. Structure of all the synthesized derivatives were confirmed by1HNMR,13C NMR, LC–MS and IR spectral analysis and they are screened for α‐glucosidase and α‐amylase inhibitory and antioxidant activities by DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) and ABTS (2,2‐azinobis (3‐ethylbenzothiazoline‐6‐sulfonic acid)) methods. Among the synthesized compounds, 3‐(4‐((1‐(4‐chlorophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methoxy)phenyl)‐5‐(4‐fluorophenyl)‐4,5‐dihydropyrazole‐1‐carbaldehyde (5 k)showed promising inhibition of the antidiabetic enzymes with IC50=0.81±0.20 μM for α‐glucosidase and IC50=1.00±0.05 μM for α‐amylase compared with the standard therapeutic drug acarbose which shows IC50=1.30±0.06 μM and IC50=0.75±0.08 μM for α‐glucosidase and α‐amylase. Compared to all the synthesized compounds, the bleeching ability of 3‐(4‐((1‐(4‐chlorophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methoxy)phenyl)‐5‐(4‐fluorophenyl)‐4,5‐dihydropyrazole‐1‐carbaldehyde(5 k)showed promising antioxidant activity in comparison with standard Butylated hydroxyl anisole. The molecular docking studies revealed the compound 3‐(4‐((1‐(4‐chlorophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methoxy)phenyl)‐5‐(4‐fluorophenyl)‐4,5‐dihydropyrazole‐1‐carbaldehyde having lower binding energy with the maximum efficacy.
Support Nano‐Co/CeO2‐δ Catalyst for CO2 Hydromethanation
Authors: Gou Zhenqiong , Chen Shuang , Zheng Daohui , Wang Xiaoping , Xie Hongmei , Zhou Guilin
Published: April 2023

The large‐scale use of fossil fuels had resulted in massive emission of CO2 and a series of serious environmental problems, which directly threatening human survival and sustainable development. CO2 is also the abundant carbon resource in C1 family. CO2 catalytic hydrogenation to CH4 is one of the effective ways to ultilize CO2 with low energy and high efficiency, which has been widely concerned in recent years. Suppoted nano‐Co/CeO2‐δ catalysts were prepared and evaluated their CO2 hydrogenation performances. XRD, H2‐TPR, H2‐TPD and CO2‐TPD had been conducted to study the physicochemical properties of the prepared Co/CeO2‐δ catalysts. The Co loading significantly affects the physicochemical properties and CO2 hydrogenation performances. The active metal Co species were highly diepersed on the CeO2 support surface. The number of active metal Co species, which formed by H2 reduction, increased with the increasing of Co loading. And the ability to adsorb and activate the reactant H2 and CO2 molecules was also enhanced, which effectively promoted the CO2 hydrogenation performances. Among of the studied Co/CeO2‐δ catalysts, the CoCe09 catalyst with Co loading of 9 % showed the best CO2 catalytic hydrogenation activity. In the reaction temperature of 240–400 °C, the CO2 conversion and CH4 selectivity follow the order: CoCe01<CoCe03<CoCe05<CoCe11<CoCe09. At 400 °C, the CO2 conversion increases from 30.1 % (CoCe01) to 59.2 % (CoCe09).
Study of Radiotherapy Properties and Antimicrobial Activity of Glyconanoparticles (GNPs) Generated from Imidazolium Salts
Authors: Telli Fatma Cetin , Yavuz Murat , Denizaltı Serpil , Salman Yesim
Published: April 2023

Carbohydrate‐based imidazolium salts (IMSs) are structural patterns for the synthesis of pharmaceutically and biologically active substances. For this purpose, the chiral furanoside‐based imidazolium salt conjugated with a cysteamine (Cyt) linker attached gold and silver nanoparticles were prepared in this study. The biological applications of the HeLa and A549 cell lines using MTT cell proliferation method were exhibited to determine the biological evaluation of NPs conjugated with sugar based imidazolium salt. The satisfactory results obtained demonstrated that the synthesized glyconanoconjugates were radiotherapeutic agents. Moreover, this modification type within a galactose derived imidazolium salt is the first work in bioapplications, especially in radiotherapy. The antimicrobial activity of IMSs and their nanoconjugates against test pathogens was also evaluated using the disc diffusion technique.
The Addition of Ketene to Olefins under Ultrasonic Conditions: Evaluation of the Biological Activities of Halobicyclic Lactone
Authors: Sezen Hazal , Şimşek Kuş Nermin , Özdemir Sadin , Tollu Gülşah
Published: April 2023

A convenient method for the preparation of halo‐bicyclic molecules likely to show biological activity, from ketene addition reaction with dimethyl cyclohexa‐1,4‐diene‐1,2‐dicarboxylate (3) and dichloroketene, respectively, under ultrasound irradiation, is reported. First, Dimethyl cyclohexa‐1,4‐diene‐1,2‐dicarboxylate (3) had been synthesized with Diels‐Alder addition, and then the ketene addition reaction was carried out. Ultrasonic and non‐ultrasonic conditions in the ketene addition reaction were investigated. Then, lactones (8 and 9) were obtained from ketene adducts. The structures of the molecules were illuminated by IR, and NMR spectroscopy techniques, especially Cosy spectroscopy. The test compounds improved antioxidant ability from 9.48 % to 69.29 % at concentration rates of 12.5‐200 mg/L. The newly synthesized rac‐Dimethyl 3,3‐dichloro‐2‐oxo‐2,3,3a,4,7,7a‐hexahydrobenzofuran‐5,6‐dicarboxylate (8) showed good antibacterial activity against gram‐negative and ‐positive bacteria and also, antifungal activity. The antibiofilm activity of rac‐Dimethyl 3,3‐dichloro‐2‐oxo‐2,3,3a,4,7,7a‐hexahydrobenzofuran‐5,6‐dicarboxylate (8) investigated and it showed 99.92 and 99.14 % biofilm inhibiton activity againts Staphylococcus aureus and Pseudomonas aeruginosa, respectively at concentration of 250 mg/L. Moreover, it was displayed 100 % Escherichia coli viability inhibition at concentrations of 125 and 250 mg/L.
The Preparation of Novel Amino Acid Imidazole Ionic Liquids and Their Application as Stationary Phase for Capillary Gas Chromatographic Separations
Authors: Wu Weilong , Ba Mengyi , Zhang Wei , Zhang Huike , Zhao Niu , Liu Yiyi , Wang Xinxin , Cai Zhiqiang , Sun Tao
Published: April 2023

In this paper, two new amino acid imidazole ionic liquids IL‐3 and IL‐4 were synthesized for the first time, and their separation performance as the stationary phase for capillary gas chromatography (GC) was tested. The statically coated IL‐3 and IL‐4 capillary columns exhibited moderate to high polarity, and achieved the column efficiency of 2242 plates/m and 2487 plates/m respectively determined by n‐octanol at 120 °C. Importantly, the IL‐3 and IL‐4 columns exhibited excellent separation capability for analytes with varying polarity, including n‐alkanes, arenes, esters, alcohols, bromoalkanes, halogenobenzenes, and halogenated anilines. In addition, the IL‐3 and IL‐4 columns presented high selectivity and separation capability for positional, structural and cis‐/trans‐isomers. In particular, they showed high separation performance of the chloroaniline, bromaniline, iodoaniline and xylidine isomers as an important environmental pollutant. The IL‐3 and IL‐4 columns displayed advantageous resolving capability over the commercial HP‐35 column for aromatic amine isomers, and the separation performance of IL‐4 with long carbon chain was better than that of IL‐3. Moreover, it was applied to determine isomer impurities in real samples, and showing huge potential in GC applications. This work demonstrates the potential of the amino acid imidazole ionic liquids as a new type of stationary phase in GC separations.
Balancing the Energy levels and Charge Mobility of the Conjugated Polymer PM6 by a Third Component to Enable Efficient Organic Solar Cells
Authors: Zhou Anqi , Liang Junhong , Zheng Fei , Wang Qian , Guo Pengzhi , Lu Qi , Shi Futing , Xia Yangjun
Published: April 2023

The notable wide bandgap conjugated polymer (WB‐CP) PM6 was optimized by introducing the third component of 4,8‐bis(tri‐iso‐propylsilicylethynyl)benzo[1,2‐b;4,5‐b’]dithiophene (BDT‐TIPS). With the increase of the BDT‐TIPS contents in the WB‐CPs, the maximal absorption peaks and on‐set‐band gap wavelengths of the WB‐CPs, are gradually blue‐shifted, alongside the successive deepening of the highest occupied molecular orbital (HOMO) from −5.54 eV to −5.68 eV. The more efficient OSCs with PCEs of 16.38 % were achieved in the OSCs from PM6‐TIPS5 paired with Y6 in contrast to that of 15.76 % for PM6 : Y6 based OSCs under AM1.5 sun stimulation (100 mA/cm2). Besides that, the investigations of the charge transporting, exciton dissociation and the recombination characteristics etc., were implemented and sugessted the improvement of the PCEs of PM6‐TIPS5 based OSCs was mainly ascribed to the subtly balancing of the HOMO energy levels and charge mobility of the PM6 by optimization of the feed ratio of the BDT‐TIPS.
Iron Nickel Sulfide Nanorods for Oxygen and Hydrogen Evolution Reaction
Authors: Dalai Namita , Jena Bijayalaxmi
Published: April 2023

The electrochemical water splitting process needs fabrication of cost‐effective transition metal‐based materials for its commercialization process. Transition metal chalcogenides are good electrocatalysts for such processes in different media. Herein, we have synthesized Iron Nickel Sulfide (FeNiS2) nanorods by one step hydrothermal method. The synthesized material performed excellent bifunctional activity i. e. Hydrogen Evolution Reaction (HER) & Oxygen Evolution Reaction (OER) in basic environment. The nanorod shaped FeNiS2 deliver its OER activity at an overpotential of 250 mV to afford current density 10 mA cm−2. It shows low Tafel slope of 99 mV/dec along with 11 h stability. Further, we have tested HER activity and the as‐prepared material shows a good overpotential of 141 mV at 10 mA cm−2 and low Tafel slope of 104 mV/dec with durability of 9 h. The electrochemical characterization suggests that FeNiS2 nanorod could be an efficient, OER and HER electrocatalyst for water splitting reaction.
Cycloalkane Oxidation Catalyzed by Copper‐based Catalysts with H2O2 under Mild Conditions
Authors: Chimlert Jantira , Suktanarak Pattira , Plainpan Nukorn , Paokhan Mantana , Tuntulani Thawatchai , Leeladee Pannee
Published: April 2023

Copper‐catalyzed cycloalkane oxidation using H2O2 as an oxidant was investigated under mild conditions. The copper catalysts studied in this work ranged from commercially‐available copper(II) salts to copper(II) complexes containing polypyridyl ligands. Various factors that affected catalytic activity of copper catalysts were elucidated. It was found that geometry of the copper complex in solution and coordinated anions played important roles in catalytic activity. The copper(II) complex generated in‐situ by mixing Cu(OAc)2 and TMPA ligand (TMPA=tris(2‐pyridylmethyl)amine) adopted trigonal bipyramidal geometry and was competent to catalyze cyclohexane oxidation with higher yields, compared to those of other Cu2+ species used in this work. The optimal catalytic condition was achieved using 1.0 % mol of Cu(OAc)2/TMPA and 10 equivalents of H2O2 with respect to cyclohexane in CH3CN at 33–35 °C for 3 hours, resulting in the total product yield of 44 %. Moreover, since cyclohexyl hydroperoxide was detected as a major product, the Fenton‐like mechanism via one electron process was proposed as a plausible mechanism in this cycloalkane oxidation. In addition, our catalytic system was further demonstrated to be applicable for oxidation of various cycloalkane substrates with moderate yields and relatively short time.
Graphene Quantum Dots Derived from Honey and Mangostin as Sustainable Materials to Construct Fluorescence Turn‐On Molecular Switches for Pesticide Detection
Authors: Lekshmi Chandranpillai Lalithabai , Swathy Unnikrishnapillai Saraswathy , Vijayan Keerthi , Simimole Haleema , Sumalekshmy Sarojiniamma
Published: April 2023

Extensive use of pesticides in agriculture can lead to environmental pollution and potentially adverse health effects. A fluorescence Turn‐On molecular switch, derived from naturally occurring α‐mangostin (MN), isolated from the pericarp of mangosteen fruit and Graphene Quantum Dots (GQDs) synthesized from honey, was developed for the detection of carbofuran‐an organic toxic carbamate pesticide. GQDs derived from honey shows a strong fluorescence emission centered at 430 nm, which was efficiently quenched by the addition of MN. The quenching of fluorescence of GQDs by the addition of MN (OFF state) and the regaining of quenched fluorescence of GQDs‐MN system (ON state) upon the addition of the pesticide carbofuran was utilized as a detection strategy for the toxic pesticide carbofuran.
Water‐soluble Lignosulfonates: Structure, Preparation, and Application
Authors: Tang Tao , Fei Junhao , Zheng Yi , Xu Jian , He Huiwen , Ma Meng , Shi Yanqin , Chen Si , Wang Xu
Published: April 2023

As one of the key raw materials that replace petroleum materials in today‘s world, biomass resources could be regarded as a promising resource. Currently, lignin and its derivatives are the only lignocellulosic biomass found to possess aromatic rings. Extending the application area of lignin requires overcoming the limitations of its low hydrophilicity. Sulfonation process becomes the most effective method for preparing lignosulfonates. An analysis of the mechanisms by which different lignosulfonates are prepared. It compared the effects of various modification methods on charge density and sulfonate group content in lignosulfonates. It also examined how different separation techniques affect the properties of lignosulfonates. As a result of being more water‐soluble, there is also a review of cutting‐edge research in the fields of energy, medicine, and agriculture. Also, the possible uses of lignosulfonate are talked about, and ideas are given for how this compound could be improved in the future.
Electrospun Fabric Tin Oxide 1‐D Nanofibers: Approach Towards Flexible Electrode for Supercapacitor Application
Authors: Molane Avinash C. , Gavande Shivani S. , Nimbalkar Tanaji M. , Salunkhe Amol S. , More Pravin D. , Patil Vikas B.
Published: April 2023

Herein, the facile electrospinning route is demonstrated to fabricate nanofibrous based tin oxide flexible electrode processed at different annealing temperatures and further envisaged in high‐performance energy storage application. Tin oxide (SnO2) processed at 400 °C of annealing temperature showcased excellent specific capacitance (844 F/g) along with interfacial capacitance (0.1434 F/cm2) at 1 mV/s of scan rate which was tested in 1 M NaOH aqueous electrolyte and exhibited remarkable stability even after 2000 cycles. Nanofibers with beads‐formation type morphology of the electrodes were confirmed through scanning electron microscopy. Hydrophilic nature of the electrode surface was confirmed by water contact angle measurements. The structural study was done with the help of X‐ray diffraction (XRD), Raman spectroscopy, Energy dispersive X‐ray analysis (EDAX) and X‐ ray photoelectron spectroscopy (XPS). In addition, the flexible symmetric supercapacitor device is believed to have an excellent flexibility and electrochemical stability during mechanical bending up to 180°, suggesting SnO2 as promising electrode material for applications in future flexible and wearable electronics devices.
Chiral Proline Amide‐Isothiouronium Salt Spaced with Diamine as an Efficient Bifunctional Organocatalyst for Enantioselective α‐Hydrazination of Aldehydes
Authors: Yeo Hyoung Min , Kim Taek Hyeon
Published: April 2023

The chiral proline amide‐isothiouronium salt‐based bifunctional organocatalyst was prepared by methylating of the corresponding chiral thiourea, containing more acidic and active N−H bonds compared to thiourea. This catalyst was applied to α‐hydrazination of aldehydes using azodicarboxylates, which can be transformed into β‐hydrazino alcohols, β‐amino alcohols, and α‐amino acid derivatives. Enantioselective α‐hydrazination of aldehydes has been successfully carried out with amide‐isothiouronium salt as a chiral catalyst. Various hydrazino aldehydes were obtained in high to quantitative yields and excellent enantioselectivities (of up to 99 % ee) in the presence of a benzoic acid additive.
Role of Ordered Mesoporous Silica Loaded with Cerium and with an Amine‐Modified Surface as an Effective Binder and Nano‐container in Corrosion Resistant Hybrid Coating
Authors: Shankar Kashyap Siddhartha , Basak Pratyay , Pendem Chandrashekar , Narayan Ramanuj , Ahmed Maqsood
Published: April 2023

Ordered mesoporous silica was synthesized through sol‐gel technique under hydrothermal conditions by using tetraethylorthosilicate. The template free material was obtained by calcination and the channels of ordered mesoporous silica (OMS) were successfully loaded with cerium (corrosion inhibitor). This cerium loaded material was modified with N1‐(3‐Trimethoxysilylpropyl)diethylenetriamine through grafting with surface hydroxyl group. Subsequently, the surface‐modified material was actively used as a curing agent, host for corrosion inhibitors and filler as well in epoxy‐based coatings for mild steel. The mesoporous silica material was characterized by using a combination of various analytic and spectroscopic techniques like FT‐IR, powder‐XRD, N2 sorption, solid state 29Si and 13C MAS NMR studies. The physicochemical, physicomechanical, and thermal properties of the hybrid film were analyzed through standard techniques like FT‐IR, TGA‐DTA, DMTA and FE‐SEM. The coated hybrid film on mild steel was tested for corrosion inhibition by using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) studies. The aforementioned studies revealed the developed coating system exhibited promising corrosion protection performance which was evident from icorr (6.65 nA), Ecorr (−502.850 mV), impedance (1.2×106 Ω) and phase angle (>80°). The observed water contact angle (WCA)>90° suggesting the hydrophobic nature of the coated surface.