bluuebunny/crossref_metadata_2025_split huggingface dataset:
Facile Tuned TSCT‐TADF in Donor‐Acceptor MOF for Highly Adjustable Photonic Modules based on Heterostructures Crystals
Authors: Zhang Bo , Xu Jun , Li Chang‐Tai , Huang Hong‐Liang , Chen Ming‐Xing , Yu Mei‐Hui , Chang Ze , Bu Xian‐He 
Published: June 2023

AbstractHighly adjustable photonic modules were constructed based on the heterostructures crystals of a new series of donor‐acceptor metal–organic framework (D‐A MOF) featuring highly tunable thermally activated delayed fluorescence (TADF). By introducing N‐phenylcarbazole and derivatives as donor guests into the acceptor host NKU‐111, highly tunable through‐space charge transfer based TADF could be achieved through the engineering of heavy atom effect, which result in modulatable emission wavelength (540 to 600 nm) and enhanced quantum yield (up to 30.86 %). Furthermore, by rationally integrating the D‐A MOFs with distinctive emissions, rod‐like heterostructures crystals featuring excitation position dependent tip emissions in wide wavelength range (495 to 598 nm) could be fabricated, which could serve as highly potential photonic modules for photonic circuit applications.
Reversing the Enantioselectivity of Enzymatic Carbene N−H Insertion Through Mechanism‐Guided Protein Engineering**
Authors: Calvó‐Tusell Carla , Liu Zhen , Chen Kai , Arnold Frances H. , Garcia‐Borràs Marc 
Published: June 2023

AbstractWe report a computationally driven approach to access enantiodivergent enzymatic carbene N−H insertions catalyzed by P411 enzymes. Computational modeling was employed to rationally guide engineering efforts to control the accessible conformations of a key lactone‐carbene (LAC) intermediate in the enzyme active site by installing a new H‐bond anchoring point. This H‐bonding interaction controls the relative orientation of the reactive carbene intermediate, orienting it for an enantioselective N‐nucleophilic attack by the amine substrate. By combining MD simulations and site‐saturation mutagenesis and screening targeted to only two key residues, we were able to reverse the stereoselectivity of previously engineered S‐selective P411 enzymes. The resulting variant, L5_FL‐B3, accepts a broad scope of amine substrates for N−H insertion with excellent yields (up to >99 %), high efficiency (up to 12 300 TTN), and good enantiocontrol (up to 7 : 93 er).
Enantio‐ and Diastereoselective Synthesis of Chiral Tetrasubstituted α‐Amino Allenoates Bearing a Vicinal All‐Carbon Quaternary Stereocenter with Dual‐Copper‐Catalysis
Authors: Sheng Cheng , Ling Zheng , Xiao Junzhe , Yang Kai , Xie Fang , Ma Shengming , Zhang Wanbin 
Published: June 2023

AbstractThe skeletons of chiral tetrasubstituted allenes bearing a vicinal all‐carbon quaternary stereocenter are of importance but still challenging to synthesize. Herein, we report enantio‐ and diastereoselective γ‐additions of 1‐alkynyl ketimines with dual‐copper‐catalysis under mild conditions, affording chiral tetrasubstituted α‐amino allenoates bearing a vicinal all‐carbon quaternary stereocenter in high yields (up to 99 % yield) with excellent enantioselectivities (up to 99 % ee) and diastereoselectivities (up to >20 : 1 dr). Importantly, the stereodivergent synthesis of the products was realized by the asymmetric γ‐addition reaction and the Grignard reagent promoted epimerization. Moreover, the dual‐copper‐catalyzed γ‐addition reactions were smoothly applied to a gram‐scale reaction and adopted to introduce chiral tetrasubstituted allenyl moieties into bioactive molecules. Mechanistic experiments and density functional theory (DFT) calculations demonstrated that the asymmetric γ‐addition reactions were catalyzed by double chiral copper catalysts.
Copper (I)‐BOX Catalyzed Asymmetric 3‐Component Reaction for the Synthesis of Trifluoromethylated Propargylic Ethers and Anilines**
Authors: Ramirez Nieves P. , Waser Jerome 
Published: June 2023

AbstractAn asymmetric 3‐component reaction between EthynylBenziodoXoles (EBXs), 2,2,2‐trifluorodiazoethane and nucleophiles catalyzed by a CuI‐BOX (Bisoxazoline) catalyst is described. This protocol gives access to chiral trifluoromethylated propargyl ethers and anilines, which are valuable building blocks in synthetic and medicinal chemistry. The reaction proceeds with high enantioselectivity and yield with different nucleophiles such as primary, secondary and tertiary alcohols, as well as both electron‐rich and electron‐poor anilines. Aryl‐, alkyl‐ and silyl‐substituted alkynes can be successfully introduced as electrophiles. In case of chiral substrates, high catalyst control was observed, leading to good diastereoselectivity.
A Photosensitizing Metal–Organic Framework as a Tandem Reaction Catalyst for Primary Alcohols from Terminal Alkenes and Alkynes
Authors: Lin Xiao‐Chun , Wang Yu‐Mei , Chen Xu , You Pei‐Ye , Mo Kai‐Ming , Ning Guo‐Hong , Li Dan 
Published: June 2023

AbstractOwing to the wide and growing demand for primary alcohols, the development of efficient catalysts with high regioselectivity remains a worthwhile pursuit. However, according to Markovnikov's rule, it is a challenge to obtain primary alcohols with high yields and regioselectivity from terminal alkenes or alkynes. Herein, we report the synthesis of a photosensitizing two‐dimensional (2D) metal–organic framework (MOF) from cyclic trinuclear copper(I) units (Cu‐CTUs) and a boron dipyrro‐methene (Bodipy) ligand. The MOF features broadband light absorption, excellent photoinduced charge separation efficiency, and photochemical properties. By integrating the copper‐catalyzed hydroboration and photocatalyzed aerobic oxidation, it can catalyze terminal alkenes and alkynes to produce primary alcohols via a one‐pot tandem reaction with excellent regioselectivity, good overall yields in two‐step reactions (up to 85 %), broad substrate compatibility (32 examples) and good reusability under mild conditions.
Perovskite Scintillators for Improved X‐ray Detection and Imaging
Authors: Wang Yumin , Li Ming , Chai Zhifang , Wang Yaxing , Wang Shuao 
Published: June 2023

AbstractHalide perovskites (HPs) recently have emerged as one class of competitive scintillators for X‐ray detection and imaging owing to its high quantum efficiency, short decay time, superior X‐ray absorption capacity, low cost, and ease of crystal growth. The tunable structure and versatile chemical compositions of halide perovskites provide distinguishable advantages over traditional inorganic scintillators for optimizing scintillation performance. Since the first observation of the scintillation phenomenon in HPs, substantial efforts have been devoted to expanding the inventory of HP scintillators and regulating material properties. Understanding the relationship between the structure and scintillation properties of HP scintillators is essential for developing materials with improved X‐ray detection and imaging capacities. This review summarizes strategies for improving the light yield of HP scintillators and provides a roadmap for improving the X‐ray imaging performance. Additionally, methods for controlling the light propagation direction in HP scintillators are highlighted for improving X‐ray imaging resolution. Finally, we highlight the current challenge in HP scintillators and provide a perspective on the future development of this emerging scintillator.
Size‐Transformable Superoxide‐Triggered Nanoreporters for Crosstalk‐Free Dual Fluorescence/Chemiluminescence Imaging and Urinalysis in Living Mice
Authors: Ruan Bankang , Yu Mengya , Zhou Ya , Xu Weiping , Liu Yi , Liu Biaoxiang , Zhu Lijuan , Yi Shujuan , Jiang Yuyan , Huang Jiaguo 
Published: June 2023

AbstractChemiluminescence imaging has been recognized as a valuable tool for ultrasensitive detection of physio‐pathological events through elimination of background autofluorescence. However, most chemiluminescent nanoprobes suffer from shallow imaging depths and slow clearance from living bodies, which impede their use in clinical settings. We herein report size‐transformable nanoreporters (ADN1 and ADN2) that could be activated at disease site by superoxide anion (O2⋅−) to trigger nanostructure disassembly into renal excretable fluorescent fragments as well as chemiluminescence turn‐on for crosstalk‐free duplex chemo‐fluorescence imaging and in vitro urinalysis. In peritonitis mouse model, we demonstrate that the representative nanoreporter ADN1 spontaneously accumulates at the disrupted peritoneum and is cleaved by upregulated O2⋅− to initiate depolymerization and result in red chemiluminescence at 620 nm, enabling sensitive detection of peritonitis at least 19 h earlier than gold standard histological assays. Additionally, the incorporation of a near‐infrared (NIR) dye into ADN1 results in ADN2 exhibiting intense and red‐shifted chemiluminescence at ≈800 nm, which permits early detection of deeply seated diseases such as drug‐induced hepatotoxicity. This study thus showcases a modular design strategy that is not only applicable to developing versatile chemiluminescent nanoprobes with switchable pharmacokinetics for early disease diagnosis, but also promising for future clinical translations.
Engineered polysaccharide alpha‐1,3‐glucan in highly filled thermoplastic polyurethane systems
Authors: Kim James , Qudsi Yazan H. , Mok Jorge , Lenges Christian , Simon Leonardo 
Published: June 2023

AbstractThis study explores the use of α‐1,3‐glucan, which can be produced through an enzymatic polymerization process, as additive for thermoplastic polyurethane composite systems. Most importantly, highly filled thermoplastic polyurethane composites can be achieved with up to 80% by weight polysaccharide content. Analysis of mechanical properties demonstrates that strength and modulus can be significantly improved, while the plasticizer content allows for adjustments of compound flexibility. The addition of 60% α‐1,3‐glucan increased the flexural modulus of the thermoplastic polyurethane by 497% while adding 80% α‐1,3‐glucan increased the flexural modulus by 3193%. Citrate esters can be incorporated as plasticizer to improve processibility and flexibility of the compounds. An increase in impact strength of 55% was achieved when 10% of tributyl citrate was added to the 80% α‐1,3‐glucan composite. Based on the compatibility and property enhancements, the use of these engineered polysaccharides may provide additional options for producing sustainable composite materials with high renewable content and unique properties.
Study on the effect of layered double hydroxide on the mechanical and thermal properties of nitrile butadiene rubber
Authors: Wang XIaosen , Zhang Yanbin , Li Kangshuai , Kang Qianrui , He Qiang 
Published: June 2023

AbstractNitrile rubber is a widely used rubber, so its basic mechanical properties are very important. In order to improve the mechanical properties of nitrile butadiene rubber (NBR), Mg‐Al hydrotalcite was introduced into NBR by mechanical blending and hot pressing, and the mechanical properties of the composites were studied. The results show that, compared with NBR, the maximum MH‐ML of 2%LDH/NBR composites reaches 1.795 N·m, and an is improved by 8.7%. The T90 of NBR and 2%LDH/NBR composites insignificant changed. In terms of mechanical performance, the optimal performance is achieved when two parts of layered double hydroxide (LDH) are added. Compared with the original NBR, the tensile elongation at break, tear strength, and 100% modulus stress increased by 11.6%, 7.1%, and 29.1%, respectively. The addition of LDH also has a certain influence on the thermal conductivity of the composites. Compared with the original NBR, the peak thermal conductivity of NBR with two parts of LDH increased by 2.4 mW. Under the condition of low filling, the mechanical properties such as elongation at break and tear strength of LDH/NBR composites have been improved, which provides a reference for the development of mechanical properties research of NBR.
Information misbehavior: How organizations use information to deceive
Authors: Choo Chun Wei , Meyer Marco 
Published: June 2023

AbstractRecent examples of organizational wrongdoing such as those that led to the opioid crisis and the 2008 financial meltdown show that organizations can deliberately use information to deceive others, resulting in serious harm. This brief communication explores the role of information in organizational wrongdoing. We analyze a dataset consisting of 80 cases of high‐penalty corporate wrongdoing in the United States in the period 2000–2020. Our analysis of documents filed by the US Department of Justice and federal regulatory agencies in those cases found that organizations use two general information strategies to deceive and mislead. First, organizations can “sow doubt” on statements by others that hurt the organization's interests. Second, organizations can “exploit trust” that others have placed in them to provide truthful information. Our analysis suggests that which strategy is adopted depends on the degree that the organization's external information use environment is “contested” or “controlled.” Across the cases examined, we observe three types of information behaviors that implement the strategy of sowing doubt and exploiting trust: information obfuscation, information concealment, and information falsification.
Elucidating Degradation Mechanisms of Silicon‐graphite Electrodes in Lithium‐ion Batteries by Local Electrochemistry
Authors: Jiyane Nomnotho , García‐Quismondo Enrique , Ventosa Edgar , Schuhmann Wolfgang , Santos Carla Santana 
Published: June 2023

AbstractThe integrity of the solid electrolyte interphase (SEI) formed on the negative electrode of lithium‐ion batteries (LIB) is especially critical for the performance of next‐generation LIBs comprising silicon‐carbon based electrode materials. The protecting character of the SEI is compromised due to volume expansion and shrinking during de/intercalation of Li ions leading to irreversible changes upon long‐term cycling. Scanning electrochemical microscopy (SECM) is proposed as local electrochemical technique to investigate the degradation mechanisms of advanced negative electrodes. The impact of charge/discharge cycling on the SEI properties on Si−C electrodes was investigated, and the sensitivity of SECM successfully reveals inhomogeneities at an early stage of the cycling already at about 5 cycles. Macroscopic EIS measurements and evaluation of the coulombic efficiency may result in misleading interpretations of degradation. SECM is demonstrated to be a powerful and complementary technique for revealing μm‐heterogeneities in the SEI surface reactivity after a few charge/discharge cycles.
Synthesis, antioxidant, and molecular docking of new fluorescent (4‐alkoxyphenyl)‐nitrothiophene compounds
Authors: Miled Wafa , Abomuti May Abdullah , Alotaibi Fatimah A. , Alhadhrami Nahlah A. , Zghab Imen 
Published: June 2023

AbstractNew fluorescent 4‐alkoxyphenyl‐nitrothiophene compounds 4a–d bearing diverse alkoxyl tails are described. The synthetic strategy was simply accomplished by alkali‐assisted alkylation of 4‐(5‐nitrothiophen‐2‐yl)phenol (3) with propyl, hexyl, nonyl, and/or dodecyl iodide. The molecular structures were determined using infrared (IR), 1H NMR, and mass spectroscopy. Ultraviolet–visible (UV–vis) absorption and emission spectra of the produced 4‐alkoxyphenyl‐nitrothiophenes revealed considerable extinction coefficients, which were shown to be controlled by the thiophene bridge in conjugation with the alkoxy donor moiety. It was found that the maximum absorbance wavelength was affected by the alkoxyl group‐bonded substituents. The antioxidant efficiency obtained from the 4‐alkoxyphenyl‐nitrothiophene hybrids was excellent compared with that widely used drugs [butylated hydroxytoluene (BHT) and vitamin C]. Unlike 2‐(4‐[dodecyloxy]phenyl)‐5‐nitrothiophene hybrid 4d, which has made solid claims about the good effect of its reference drugs and vitamins, Docking investigations of the prepared 4‐alkoxyphenyl‐nitrothiophene hybrids towards the selected 5IKQ protein revealed impressive coordination and antioxidant effectiveness.
Experimental and theoretical investigations of rotating algae biofilm reactors (RABRs): Areal productivity, nutrient recovery, and energy efficiency
Authors: Jones Gerald Benjamin , Sims Ronald C. , Zhao Jia 
Published: June 2023

AbstractMicroalgae biofilms have been demonstrated to recover nutrients from wastewater and serve as biomass feedstock for bioproducts. However, there is a need to develop a platform to quantitatively describe microalgae biofilm production, which can provide guidance and insights for improving biomass areal productivity and nutrient uptake efficiency. This paper proposes a unified experimental and theoretical framework to investigate algae biofilm growth on a rotating algae biofilm reactor (RABR). Experimental laboratory setups are used to conduct controlled experiments on testing environmental and operational factors for RABRs. We propose a differential–integral equation‐based mathematical model for microalgae biofilm cultivation guided by laboratory experimental findings. The predictive mathematical model development is coordinated with laboratory experiments of biofilm areal productivity associated with ammonia and inorganic phosphorus uptake by RABRs. The unified experimental and theoretical tool is used to investigate the effects of RABR rotating velocity, duty cycle (DC), and light intensity on algae biofilm growth, areal productivity, nutrient uptake efficiency, and energy efficiency in wastewater treatment. Our framework indicates that maintaining a reasonable light intensity range improves biomass areal productivity and nutrient uptake efficiency. Our framework also indicates that faster RABR rotation benefits biomass areal productivity. However, maximizing the nutrient uptake efficiency requires a reasonably low RABR rotating speed. Energy efficiency is strongly correlated with RABR rotating speed and DC.
Lignin‐based materials for the detection and adsorption of metal ions
Authors: Lee Sumin , Koo Byungjin 
Published: June 2023

AbstractUpcycling low‐valued materials and/or biobased wastes is a promising method to produce materials in an energy‐saving, sustainable way. Lignin is one of the underutilized biomasses and has been produced as a byproduct in paper‐making industry. Upcycling lignin into valuable products is key to solving problems associated with waste disposal, environmental pollution, and depletion of natural resources. One way to add values to lignin and its derivatives is to utilize them as sensors and adsorbents, in which toxic elements and materials can be detected and removed. In this review, we highlight the utility of lignin in the field of sensing and adsorbing metal ions. This review begins with the general overview of lignin as materials, followed by investigation of lignin and its derivatives in the detection and removal of metal ions. Lastly, we end this review with the prospects of lignin as sensors and adsorbents.
Exploring business stakeholder engagement in sustainable business practices: Evidence from the US pet amphibian industry
Authors: Cavasos Kevin , Poudyal Neelam C. , Brunner Jesse L. , Warwick Alexa R. , Jones Joshua , Moherman Neil , George Mark , Willard Joshua D. , Brinks Zachary T. , Gray Matthew J. 
Published: June 2023

AbstractThe recent decline in wild populations of amphibians worldwide coincides with the period of rapid growth in the global trade of wildlife. The potential for pathogen transmission within and beyond the pet amphibian trade network makes it important to explore the attitudes and behavior of businesses involved in the industry. We surveyed US businesses involved in the pet amphibian trade industry to characterize their attitudes and behaviors and identify business characteristics that could influence percieved risk of pathogen transmission in trade. We found that amphibian businesses acquire their animals from a variety of sources (e.g., importers, wholesalers, retailers, breeders, hobbyists, wild), are aware of the threat of emerging pathogens, and are concerned about the potential spillover of pathogens from captive to wild populations. Attitudes and behaviors of businesses toward pathogens varied among business types (e.g., size of business, the share of amphibian sales, mode of business operation). Moreover, businesses expressed a strong interest in acquiring amphibians that are free of pathogens and indicated a willingness to pay a price premium to acquire certified disease‐free animals. Our results indicate that the US pet amphibian trade industry is willing to participate in healthy (clean) trade practices and increasing product prices may be one option to compensate for expenses. A government program to support pathogen‐free certification would likely facilitate implementation.
FP(μ‐N)2S: A Sulfur‐Pnictogen Four‐Membered Ring with 6π Electrons
Authors: Zhu Bifeng , Song Yanlin , Zhu Jun , Rauhut Guntram , Jiang Junjie , Zeng Xiaoqing 
Published: June 2023

AbstractThe new 6π‐electron four‐membered ring compound 3‐fluoro‐1λ2,2,4,3λ3‐thiadiazaphosphetidine, FP(μ‐N)2S, has been generated in the gas phase through high‐vacuum flash pyrolysis (HVFP) of thiophosphoryl diazide, FP(S)(N3)2, at 1000 K. Subsequent isolation of FP(μ‐N)2S in cryogenic matrices (Ar, Ne, and N2) allows its characterization with matrix‐isolation IR and UV‐vis spectroscopy by combination with 15N‐isotope labeling and computations at the CCSD(T)‐F12a/VTZ‐F12 level of theory. Upon visible‐light irradiation at 550 nm, this cyclic compound undergoes ring‐opening to the thiazyl isomer FPNSN, followed by dissociation to FP and SN2 under subsequent UV‐irradiation at 365 nm. In sharp contrast to the square planar structure for the isolobal four‐membered ring S2N2, a puckered structure with significant biradical character has been found for FP(μ‐N)2S.
The Role of the Amino Acid Molecular Characteristics on the Formation of Fluorescent Gold‐ and Silver‐Based Nanoclusters
Authors: Bélteki Rita , Kuklis Loretta , Gombár Gyöngyi , Ungor Ditta , Csapó Edit 
Published: June 2023

AbstractRole of amino acids like L‐phenylalanine (Phe), L‐glutamine (Gln) and L‐arginine (Arg) is described and interpreted in terms of their potential for preparation of fluorescent molecular‐like gold and silver nanostructures. We are among the first to demonstrate the effect of syntheses conditions as well as the molecular characteristics of Phe, Gln and Arg amino acids on the structure of the formed products. Comprehensive optical characterizations (lifetime, quantum yield (QY%)) of the blue‐emitting products were also carried out. It was confirmed that for all Au‐containing samples and for Gln‐Ag system the characteristic fluorescence originates from few‐atomic metallic nanoclusters (NCs) where the reduction of metal ions was promoted by citrate in some cases. Relatively high QY% (∼18 %) was obtained for Arg‐stabilized Au NCs due to the existence of an electrostatic interaction between the electron rich, positively charged guanidium side chain of Arg and the negatively charged carboxylate group of citrate on the metallic surface. Size and structural analysis of the products were evaluated by infrared measurements and dynamic light scattering techniques.