bluuebunny/crossref_metadata_2025_split huggingface dataset:
Deoxygenative Cross‐Coupling of Aromatic Amides with Polyfluoroarenes
Authors: He Youliang , Wang Yuxiao , Li Shi‐Jun , Lan Yu , Wang Xiaoming 
Published: January 2022

AbstractConsidering the ubiquitous nature and ready synthesis of amides, and the great significance of organofluorine‐containing species, the cross‐coupling of amides and polyfluoroarenes, leading to new carbon–carbon bond‐forming methodologies, would find useful applications in synthesis, late‐stage functionalization, and rapid generation of molecular diversity. Herein, we present a novel synthesis of α‐polyfluoroaryl amines via Sm/SmI2‐mediated deoxygenative cross‐coupling of aromatic amides with polyfluoroarenes through direct C−H functionalization. The structural and functional diversity of these readily available precursors provides a versatile and flexible strategy for the streamlined synthesis of α‐polyfluoroaryl amines. Combining experimental and theoretical studies, a novel plausible mechanism of the α‐aminocarbene‐mediated C−H insertion has been revealed, which may stimulate future work for the development of novel methods in amine synthesis.
Chiral Arylene Diimide Phosphors: Circularly Polarized Ambient Phosphorescence from Bischromophoric Pyromellitic Diimides
Authors: Garain Swadhin , Sarkar Souvik , Chandra Garain Bidhan , Pati Swapan K. , George Subi J. 
Published: January 2022

AbstractChiral organic phosphors with circularly polarized room‐temperature phosphorescence (CPP) provide new prospects to the realm of circularly polarized luminescence (CPL) materials, owing to the long‐lived triplet states and persistent emission. Although several molecular designs show efficient room‐temperature phosphorescence (RTP), realization of ambient organic CPP remains a formidable challenge. Herein, we introduce a chiral bischromophoric phosphor design to realize ambient CPP emission by appending molecular phosphors to a chiral diaminocyclohexane core. Thus, solution‐processable polymer films of the trans‐1,2‐diaminocyclohexane (DAC) chiral cores with heavy‐atom substituted pyromellitic diimide phosphors, exhibits one of the most efficient exclusive CPP emissions with high phosphorescence quantum yield (≈18 % in air and ≈46 % under vacuum) and significant luminescence dissymmetry factor (|glum|≈4.0×10−3).
Light/Force‐Sensitive 0D Lead‐Free Perovskites: From Highly Efficient Blue Afterglow to White Phosphorescence with Near‐Unity Quantum Efficiency
Authors: Feng Shangwei , Ma Yujuan , Wang Shuaiqi , Gao Shanshan , Huang Qiuqin , Zhen Hongyu , Yan Dongpeng , Ling Qidan , Lin Zhenghuan 
Published: January 2022

AbstractHerein, new types of zero‐dimensional (0D) perovskites (PA6InCl9 and PA4InCl7) with blue room‐temperature phosphorescence (RTP) were obtained from InCl3 and aniline hydrochloride. These are highly sensitive to external light and force stimuli. The RTP quantum yield of PA6InCl9 can be enhanced from 25.2 % to 42.8 % upon illumination. Under mechanical force, PA4InCl7 exhibits a phase transform to PA6InCl9, thus boosting ultralong RTP with a lifetime up to 1.2 s. Furthermore, white and orange pure RTP with a quantum yield close to 100 % can be realized when Sb3+ was introduced into PA6InCl9. The white pure phosphorescence with a color‐rendering index (CRI) close to 90 consists of blue RTP of PA6InCl9 and orange RTP of Sb3+. Thus, this work not only overcomes long‐standing problems of low quantum yield and short lifetime of blue RTP, but also obtains high‐efficiency white RTP. It provides a feasible method to realize near‐unity quantum efficiency and has great application potential in the fields of optical devices and smart materials.
Ligand Engineering toward the Trade‐Off between Stability and Activity in Cluster Catalysis
Authors: Guan Zong‐Jie , He Rui‐Lin , Yuan Shang‐Fu , Li Jiao‐Jiao , Hu Feng , Liu Chun‐Yu , Wang Quan‐Ming 
Published: January 2022

AbstractWe report the structures, stability and catalysis properties of two Ag21 nanoclusters, namely [Ag21(H2BTCA)3(O2PPh2)6]SbF6 (1) and [Ag21(C≡CC6H3‐3,5‐R2)6(O2PPh2)10]SbF6 (2) (H4BTCA=p‐tert‐butylthiacalix[4]arene, R=OMe). Both Ag21 structures possess an identical icosahedral kernel that is surrounded by eight peripheral Ag atoms. Single‐crystal structural analysis and ESI‐MS revealed that 1 is an 8‐electron cluster and 2 has four free electrons. Theoretical results show that the P‐symmetry orbitals are found as HOMO‐1 and HOMO states in 1, and the frontier unoccupied molecular orbitals (LUMO, LUMO+1 and LUMO+2) show D‐character, indicating 1 is a superatomic cluster with an electronically closed shell 1S21P6, while 2 has an incomplete shell configuration 1S21P2. These two Ag21 clusters show superior stability under ambient conditions, and 1 is robust even at 90 °C in toluene and under oxidative conditions (30 % H2O2). Significantly, 2 exhibits much higher activity than 1 as catalyst in the reduction of 4‐nitrophenol. This work demonstrates that ligands can influence the electronic structures of silver clusters, and further affect their stability and catalytic performance.
The Interplay between Kinetics and Thermodynamics in Furan Diels–Alder Chemistry for Sustainable Chemicals Production
Authors: Cioc Răzvan C. , Crockatt Marc , van der Waal Jan C. , Bruijnincx Pieter C. A. 
Published: January 2022

AbstractBiomass‐derived furanic platform molecules have emerged as promising building blocks for renewable chemicals and functional materials. To this aim, the Diels–Alder (DA) cycloaddition stands out as a versatile strategy to convert these renewable resources in highly atom‐efficient ways. Despite nearly a century worth of examples of furan DA chemistry, clear structure–reactivity–stability relationships are still to be established. Detailed understanding of the intricate interplay between kinetics and thermodynamics in these very particular [4+2] cycloadditions is essential to push further development and truly expand the scope beyond the ubiquitous addend combinations of electron‐rich furans and electron‐deficient olefins. Herein, we provide pertinent examples of DA chemistry, taken from various fields, to highlight trends, establish correlations and answer open questions in the field with the aim to support future efforts in the sustainable chemicals and materials production.
Synthesis of C‐Oligosaccharides through Versatile C(sp3)−H Glycosylation of Glycosides
Authors: Wu Jun , Kopp Adelina , Ackermann Lutz 
Published: January 2022

AbstractC‐oligosaccharides are pharmacologically relevant because they are more hydrolysis‐resistant than O‐oligosaccharides. Despite indisputable advances, C‐oligosaccharides continue to be underdeveloped, likely due to a lack of efficient and selective strategies for the assembly of the interglycosidic C−C linkages. In contrast, we, herein, report a versatile and robust strategy for the synthesis of structurally complex C‐oligosaccharides via catalyzed C(sp3)−H activations. Thus, a wealth of complex interglycosidic (2→1)‐ and (1→1)‐C‐oligosaccharides becomes readily available by palladium‐catalyzed C(sp3)−H glycoside glycosylation. The isolation of key palladacycle intermediates and experiments with isotopically‐labeled compounds identified a trans‐stereoselectivity for the C(sp3)−H glycosylation. The glycoside C(sp3)−H activation manifold was likewise exploited for the diversification of furanoses, pyranoses and disaccharides.
Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2‐acetylpyridine Schiff base
Authors: Deghadi Reem G. , Elsharkawy Ahmed E. , Ashmawy Ashraf M. , Mohamed Gehad G. 
Published: January 2022

AbstractSuccessful preparation of Schiff base 4‐(4‐aminophenoxy)‐N‐(1‐(pyridin‐2‐yl)ethylidene)aniline derived from refluxing of 4,4‐oxydianniline with 2‐acetylpyridine within 2 h in 1:1 molar ratio was performed. Different transition metal complexes were synthesized by reacting metal chlorides with the formed ligand in 1:1 molar ratio. Structural features of the complexes were obtained from different tools such as infrared (IR), 1H‐nuclear magnetic resonance (1H‐NMR), ultraviolet–visible (UV‐vis), molar conductivity, thermogravimetric (TG)/differential thermogravimetric (DTG), microanalysis, and mass spectrometry. All complexes had an octahedral structure and Schiff base acted as a neutral bidentate ligand that linked to metal centers via N‐azomethine and N‐pyridine atoms. Cr(III), Fe(III), and Ni(II) complexes were electrolytes while other complexes were nonelectrolytes. The molecular structure of Schiff base was optimized theoretically and its HOMO and LUMO energies were dictated by B3LYP/DFT calculations. The in vitro antibacterial activity versus some selected bacteria species showed that all prepared compounds were biologically active except Fe(III) complex against certain species and Co(II) complex had the highest biological activity values. Molecular docking was used to determine effective binding modes between ligand and its [Co(L)(H2O)2Cl2]·4H2O complex with active sites of 4WJ3, 4ME7, 4K3V, and 3T88 receptors. The strongest binding of Co(II) complex was with the 4ME7 receptor with lowest binding energy value −25.4 kcal mol−1. Schiff base as corrosion inhibitors for mild steel in 1.0‐M HCl had been investigated using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PP), and electrochemical frequency modulation (EFM). The results showed that the inhibitor acts as a mixed‐type inhibitor. The inhibition efficiency increases with increasing inhibitor concentration to its maximum of 97.5% at 1 × 10−3 M solution. The adsorption model obeys the Langmuir isotherm, and Gibbs free energy was around −40 kJ/mol, indicating that it is spontaneously and chemically adsorbed on the surface. SEM/EDX results proved the sticking of a barrier film on the mild steel sample.
Synthesis of novel 2‐acetamide‐5‐phenylthio‐1,3,4‐thiadiazole‐containing phenyl urea derivatives as potential VEGFR‐2 inhibitors
Authors: Toolabi Mahsa , Safari Fatemeh , Ayati Adileh , Fathi Parnian , Moghimi Setareh , Salarinejad Somayeh , Foroumadi Roham , Ketabforoosh Shima H. M. E. , Foroumadi Alireza 
Published: January 2022

AbstractA novel series of 2‐acetamide‐5‐phenylthio‐1,3,4‐thiadiazol derivatives containing a phenyl urea warhead were synthesized and evaluated as antiproliferative agents. The cytotoxic activities of the newly synthesized compounds were evaluated toward three human cancer cell lines, including HT‐29, A431, and PC3, as well as normal HDF cells, using the 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyl tetrazolium bromide assay. The biological results revealed the highest degree of cytotoxic effects for the 4‐chloro‐containing compound 9e against the A431 cell line. Further assessment by Western blot analysis assay confirmed the induction of apoptosis by compound 9e, with upregulation of Bax and downregulation of Bcl‐2 proteins in A431 cancer cells. In addition, compound 9e inhibited the phosphorylation of vascular endothelial growth factor and its receptor (VEGFR‐2) in A431 cancer cells while the total level of actin protein was unchanged. These results were confirmed by a three‐dimensional cell culture method using the hanging drop technique.
Das 3‐D‐Modell als Grundlage des digitalen Zwillings
Authors: Wedel Frederik , Opitz Daniel , Tiedemann Christoph , Meyer‐Westphal Markus 
Published: January 2022

AbstractNachdem andere Wirtschaftszweige wie die Automobilindustrie mit statusbasierten Wartungsintervallen für Autos oder dem autonomen Fahren bereits erheblichen Erfolg im Bereich der Digitalisierung verzeichnen dürfen, befindet sich nun auch die Bauindustrie im Wandel. Der digitale Zwilling spielt insbesondere bei der prädiktiven Instandhaltung eine zentrale Rolle. Durch ihn können alle Daten und Informationen zum Bauwerk gesammelt, strukturiert und mit einem zeitlichen und räumlichen Kontext versehen werden. Die Grundlage zur Verortung von Informationen ist ein 3‐D‐Modell. Das Building Information Modeling liefert dafür im Bauwesen die perfekte Basis, ist im Bestand aber häufig nur mit großem Aufwand umsetzbar. Da die Erstellung und Änderung solcher Modelle oftmals durch Experten erfolgen muss, einen i. d. R. aufwendigen Prozess darstellt und die Datenstruktur keine Verwaltung von Massendaten zulässt, ist zu überlegen, welche Daten direkt in das 3‐D‐Modell integriert werden und wo der Linked‐Data‐Ansatz sinnvoller ist. Der Beitrag zeigt verschiedene Datenintegrationsmöglichkeiten für digitale Modelle und verdeutlicht am Beispiel des Pilotprojekts smartBRIDGE Hamburg die Vorgehensweise als Proof of Concept. Ziel ist die optimale Nutzung von 3‐D‐Modellen im Kontext des digitalen Brückenzwillings. Im Ergebnis kann festgehalten werden, dass sowohl für Massendaten als auch für singuläre Ergebnisse aus der Bauwerksinspektion der Linked‐Data‐Ansatz ein vielversprechender ist.
Speciation and quantification of vanadium in vanadium‐enriched apples by liquid chromatography coupled with inductively coupled plasma atomic emission spectrometry
Authors: Nam Sang‐Ho , Kim Na‐Young , Park Eun‐Su , Lee Yonghoon 
Published: January 2022

AbstractBiological and toxic effects of vanadium depend on its chemical form. In this work, speciation and quantification of vanadium was performed for vanadium‐enriched apples circulated in fruit markets. Liquid chromatography with the reverse‐phase column was used for the speciation, and the separated species was quantified by inductively coupled plasma atomic emission spectroscopy. The enriched vanadium was found to be V(IV) and accumulated exclusively in the apple peel, not the flesh. Particularly, the as‐extracted vanadium species could be effectively frozen by chelating the extracted vanadium with ethylenediaminetetraacetic acid. This inhibited interchange between different vanadium species, V(IV) and V(V) and leaded to accurate quantitative speciation. The vanadium species, V(IV), in the apple peel was analyzed to be was 0.61 ± 0.01 mg/kg. Based on our results, the vanadium‐enriched apples should be taken without being peeled for vanadium intake. Moreover, the methodology presented here can be suggested for accurate quantitative vanadium assessment in various fruit products.
Vascular anatomy of the velopharyngeal muscles and its clinical implications: A fresh cadaveric study based on micro‐computed tomography
Authors: Liu Jing , Wang Yongqian , Li Haidong , Wu Di , Song Tao , Yin Ningbei 
Published: January 2022

AbstractPoor speech improvement after levator veli palatini (LVP) reconstruction may be related to intraoperative vascular injury. We aimed to examine the vascular anatomy of the velopharyngeal muscles to provide a guide for arterial protection in cleft palate repair. Fresh adult cadaveric heads were injected with gelatin/lead oxide. The velopharyngeal specimens were stained with iodine and scanned using micro‐computed tomography. Three‐dimensional reconstruction models were obtained using a computer‐aided design software. The ascending palatine artery (APaA), especially the posterior branch, is the main artery supplying the velopharyngeal muscles. The posterior branch of the APaA reaches the dorsal part of the musculus uvulae in the posterior one third of the soft palate (SP) and lies 1.75 mm (standard deviation, 0.06) under the nasal mucosa; the anterior branch penetrates the anterolateral side of the LVP to reach the anterior one third of the SP and lies 7.09 mm (0.03) under the oral mucosa. The posterior APaA, anterior ApaA, and ApaA trunk had mean diameters of 0.41 mm (0.04), 0.46 mm (0.06), and 0.65 mm (0.04) at 0.5, 1, and 1.5 cm distance from the palatal midline, respectively. To minimize vascular injury, mobilization of muscles during intravelar veloplasty should be performed within a distance of 1 cm from the palatal midline, and dissection of the oral submucosa should be reduced in the anterior one third of the SP, while wide dissection of the nasal submucosal should be avoided in the posterior one third of the SP.
Polyphenol Contents, Potential Antioxidant, Anticholinergic and Antidiabetic Properties of Mountain Mint (Cyclotrichium leucotrichum)
Authors: Gülçin İlhami , Bingöl Zeynebe , Taslimi Parham , Gören Ahmet C. , Alwasel Saleh H. , Tel Ahmet Zafer 
Published: January 2022

AbstractIn the present work, antioxidant and antidiabetic potentials of mountain mint [Cyclotrichium leu‐cotrichum(Stapf ex Rech. Fil.) Leblebici] was the first time appraised. In this sense, methanol (MECL) and water (WECL) extracts were obtained from aerial parts of mountain mint (Cyclotrichium leucotrichum) and studied for their antioxidant ability by several bioanalytical assays. Also, their inhibition profiles were realized toward several metabolic enzymes connected to some diseases, including butyrylcholinesterase (BChE), α‐glycosidase, acetylcholinesterase (AChE), and α‐amylase enzymes. Additionally, their phenolic contents were determined by putative chromatographic method of LC/MS/MS. Consequently, nineteen phenolic molecules were identified in MECL and fifteen phenolic molecules were found in WECL. Also, antioxidant effects of both extracts were studied using by the methods of 1,1‐diphenyl‐2‐picryl‐hydrazyl (DPPH⋅), 2,2'‐azinobis(3‐ethylbenzthiazoline‐6‐sulfonic acid) (ABTS.+) and N,N‐dimethyl‐p‐phenylenediamine (DMPD.+) scavenging activities, ferric (Fe3+) and cupric (Cu2+) ions and Fe3+‐2,4,6‐tri(2‐pyridyl)‐s‐triazine (TPTZ) reducing capacities. MECL and WECL were found as powerful DPPH⋅ (IC50: 23.74 and 28.85 μg/mL), ABTS.+(IC50: 12.53 and 14.05 μg/mL) and DMPD.+scavenging effects (IC50: 43.52 and 54.80 μg/mL). Also, both extracts demonstrated the effective inhibition on AChE (IC50: 69.31 and 115.51 μg/mL), BChE (IC50: 57.75 and 86.62 μg/mL), α‐glycosidase (IC50: 36.47 and 62.94 μg/mL) and α‐amylase (IC50: 1.01 and 3.43 μg/mL). This study will be useful for future studies to determine the antioxidant properties and enzyme inhibition profile of food, medical and industrially important plants.
Required mowing events of transgenic Kentucky bluegrass cultivars compared with conventional turfgrass cultivar blends and species mixtures
Authors: Fidanza Mike , Baldwin Christian , Koch Matthew , Freshour Lucas , Harriman Bob 
Published: January 2022

AbstractMowing is a labor‐intensive yet important cultural practice to maximize turfgrass health and performance. Selecting cultivars with a slower vertical growth habit can help reduce mowing frequency and improve turfgrass quality (TQ). New transgenic Kentucky bluegrass (Poa pratensis L.) (KBG) cultivars with a dwarf growth habit have been developed by overexpressing the gibberellin 2‐oxidase pathway. However, the impact of this overexpression on the number of required mowing events and mowing frequency in the field is unknown. Therefore, the primary objective of this research was to quantify the required number of mowing events based on the one‐third rule of four transgenic cultivars (‘ProVista’) (PV) and 16 conventional turfgrass cultivars, blends, and mixtures. Over the 2‐yr research period, four PV cultivars in the top statistical group averaged ≤21 mowing events, whereas all other turfgrasses averaged ≥41 mowing events. For mowing frequency, all PV cultivars required an average mowing frequency of ≥20 d, whereas all other turfgrasses required an average mowing frequency of ≤10 d. Although the PV cultivars required half as many mowing events, two of the PV cultivars were consistently in the top statistical group for TQ. The PV KBG cultivars represent new technology for turfgrass genetics with the novel trait of reduced mowing that can benefit the industry by reducing mower emissions, noise, and use, as well as increased TQ and flexibility for turfgrass practitioners, since mowing frequency can be extended.
Distribution of neurogranin‐like immunoreactivity in the brain and sensory organs of the adult zebrafish
Authors: Alba‐González Anabel , Folgueira Mónica , Castro Antonio , Anadón Ramón , Yáñez Julián 
Published: January 2022

AbstractWe studied the expression of neurogranin in the brain and some sensory organs (barbel taste buds, olfactory organs, and retina) of adult zebrafish. Database analysis shows zebrafish has two paralog neurogranin genes (nrgna and nrgnb) that translate into three peptides with a conserved IQ domain, as in mammals. Western blots of zebrafish brain extracts using an anti‐neurogranin antiserum revealed three separate bands, confirming the presence of three neurogranin peptides. Immunohistochemistry shows neurogranin‐like expression in the brain and sensory organs (taste buds, neuromasts and olfactory epithelium), not being able to discern its three different peptides. In the retina, the most conspicuous positive cells were bipolar neurons. In the brain, immunopositive neurons were observed in all major regions (pallium, subpallium, preoptic area, hypothalamus, diencephalon, mesencephalon and rhombencephalon, including the cerebellum), a more extended distribution than in mammals. Interestingly, dendrites, cell bodies and axon terminals of some neurons were immunopositive, thus zebrafish neurogranins may play presynaptic and postsynaptic roles. Most positive neurons were found in primary sensory centers (viscerosensory column and medial octavolateral nucleus) and integrative centers (pallium, subpallium, optic tectum and cerebellum), which have complex synaptic circuitry. However, we also observed expression in areas not related to sensory or integrative functions, such as in cerebrospinal fluid‐contacting cells associated with the hypothalamic recesses, which exhibited high neurogranin‐like immunoreactivity. Together, these results reveal important differences with the patterns reported in mammals, suggesting divergent evolution from the common ancestor.
ProvBench: A performance provenance capturing framework for heterogeneous research computing environments
Authors: Liu Fang (Cherry) , Belgin Mehmet , Zhang Nuyun , Manalo Kevin , Lara Ruben , Stone Christopher P. , Manno Paul 
Published: January 2022

AbstractThis article presents a benchmarking framework, namely “ProvBench,” with a specific focus on provenance of collected data, capable of identifying and measuring the impact of changes to hardware, operating system, software, middleware, and services that constitute a highly complex and heterogeneous research computing environment. The provenance is retained via detailed and automated recording of hardware details, runtime environment, software and libraries used, input data and results, as well as execution logs of the computation. This capability is particularly essential for constant monitoring and fast identification of abnormalities. The framework is compatible across different operating systems and varied software environments that support software modules. Its modular object‐oriented design allows for easy expansions, that is, adding new software and tests is straightforward. ProvBench is being actively used in our center for testing acquired equipment, evaluation of preproduction systems, assessing the impact of system and software changes, finding bad nodes, and other useful purposes with successful results.