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Copper complexes of anthrahydrazone bearing pyridyl side chain:Synthesis,crystal structure,anticancer activity,and DNA binding 被引量:1
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作者 HUANG Yao WU Yingshu +5 位作者 BAO Zhichun HUANG Yue TANG Shangfeng LIU Ruixue LIU Yancheng LIANG Hong 《无机化学学报》 北大核心 2025年第1期213-224,共12页
To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bisp... To expand the study on the structures and biological activities of the anthracyclines anticancer drugs and reduce their toxic side effects,the new anthraquinone derivatives,9‑pyridylanthrahydrazone(9‑PAH)and 9,10‑bispyridylanthrahydrazone(9,10‑PAH)were designed and synthesized.Utilizing 9‑PAH and 9,10‑PAH as promising anticancer ligands,their respective copper complexes,namely[Cu(L1)Cl_(2)]Cl(1)and{[Cu_(4)(μ_(2)‑Cl)_(3)Cl_(4)(9,10‑PAH)_(2)(DMSO)_(2)]Cl_(2)}_(n)(2),were subsequently synthesized,where the new ligand L1 is formed by coupling two 9‑PAH ligands in the coordination reaction.The chemical and crystal structures of 1 and 2 were elucidated by IR,MS,elemental analysis,and single‑crystal X‑ray diffraction.Complex 1 forms a mononuclear structure.L1 coordinates with Cu through its three N atoms,together with two Cl atoms,to form a five‑coordinated square pyramidal geometry.Complex 2 constitutes a polymeric structure,wherein each structural unit centrosymmetrically encompasses two five‑coordinated binuclear copper complexes(Cu1,Cu2)of 9,10‑PAH,with similar square pyramidal geometry.A chlorine atom(Cl_(2)),located at the symmetry center,bridges Cu1 and Cu1A to connect the two binuclear copper structures.Meanwhile,the two five‑coordinated Cu2 atoms symmetrically bridge the adjacent structural units via one coordinated Cl atom,respectively,thus forming a 1D chain‑like polymeric structure.In vitro anticancer activity assessments revealed that 1 and 2 showed significant cytotoxicity even higher than cisplatin.Specifically,the IC_(50)values of 2 against HeLa‑229 and SK‑OV‑3 cancer cell lines were determined to be(5.92±0.32)μmol·L^(-1)and(6.48±0.39)μmol·L^(-1),respectively.2 could also block the proliferation of HeLa‑229 cells in S phase and significantly induce cell apoptosis.In addition,fluorescence quenching competition experiments suggested that 2 might interact with DNA by an intercalative binding mode,offering insights into its underlying anticancer mechanism.CCDC:2388918,1;2388919,2. 展开更多
关键词 anthrahydrazone metal complex crystal structure anticancer activity cell apoptosis
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Regulation of crystal and microstructures of RETaO_(4)(RE=Nd,Sm,Gd.Ho,Er)powders synthesized via co-precipitation 被引量:1
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作者 Jiang Tian Lin Chen +10 位作者 Xunlei Chen Keren Luo Baihui Li Di Zhang Meng Wang Bing Xu Zhiyi Ren Shixiao Yan Xiaoliang Sun Chi Liu Jing Feng 《Journal of Rare Earths》 2025年第6期1246-1255,I0006,共11页
Ferroelastic rare earth tantalates(RETaO_(4))are widely researched as the next-generation thermal barrier coatings(TBCs),and RETaO_(4)powders are hugely significant for synthesizing their coatings.The current research... Ferroelastic rare earth tantalates(RETaO_(4))are widely researched as the next-generation thermal barrier coatings(TBCs),and RETaO_(4)powders are hugely significant for synthesizing their coatings.The current research used chemical co-precipitation within an automated experimental device to synthesize RETaO_(4)(RE=Nd,Sm,Gd,Ho,Er)powders.The device automatically monitored and controlled the solutions'pH,improving the chemical co-precipitation efficiency.The crystal structure and microstructure of the RETaO_(4)powders can be controlled by changing the annealing temperature,and the materials undergo an m'-m phase transition.The m'-RETaO_(4)powders exhibit nano-size grains,while m-RETaO_(4)powders evince micron-size grains,altered by the annealing temperatures.A simultaneous thermal analysis es-timates the reversive ferroelastic tetragonal-monoclinic phase transition temperatures.Overall,this research focuses on the synthesis,crystal structures,microstructures,and phase transition of the fabricated RETaO_(4)powders. 展开更多
关键词 Rare earth tantalates Chemical co-precipitation method Rare earths crystal structures MICROstructureS Annealingtemperatures
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Synthesis,crystal structure,thermal decomposition mechanism,and fluorescence properties of benzoic acid and 4-hydroxy-2,2′:6′,2″-terpyridine lanthanide complexes
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作者 HAN Yahui ZHAO Jinjin +1 位作者 REN Ning ZHANG Jianjun 《无机化学学报》 北大核心 2025年第5期969-982,共14页
Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6... Two novel lanthanide complexes,[Sm_(2)(BA)_(6)(4-OH-terpy)_(2)]·2H_(2)O·2EtOH(1)and[Pr_(2)(BA)_(6)(4-OH-terpy)_(2)(H_(2)O)_(2)]·HBA·H_(2)O(2),where HBA=benzoic acid,4-OH-terpy=4-hydroxy-2,2'∶6',2″-terpyridine,were successfully synthesized using ultrasonic dissolution and the conventional solution method with two mixed ligands HBA and 4-OH-terpy.During the synthesis,4-OH-terpy was involved in the reaction as a neutral ligand,while HBA,in its deprotonated form(BA-),coordinated with the lanthanide ions as an acidic ligand.The crystal structures of these two complexes were precisely determined by single-crystal X-ray diffraction.Elemental analysis,infrared and Raman spectroscopy,and powder X-ray diffraction techniques were also employed to further explore the physicochemical properties of the two complexes.The single-crystal X-ray diffraction data indicate that,despite their structural differences,both complexes belong to the triclinic crystal system P1 space group.The central lanthanide ions have the same coordination number but exhibit different coordination environments.To comprehensively evaluate the thermal stability of these two complexes,comprehensive tests including thermogravimetric analysis,differential thermogravimetric analysis,differential scanning calorimetry,Fourier transform infrared spectroscopy,and mass spectrometry were conducted.Meanwhile,an in-depth investigation was conducted into the 3D infrared stacked images and mass spectra of the gases emitted from the complexes.In addition,studies of the fluorescence properties of complex1 showed that it exhibited fluorescence emission matching the Sm^(3+)characteristic transition. 展开更多
关键词 lanthanide complexes crystal structure THERMOCHEMISTRY fluorescence spectrum
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In situ synthesis,crystal structure,and magnetic characterization of a trinuclear copper complex based on a multi-substituted imidazo[1,5-a]pyrazine scaffold
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作者 WANG Zhaodong 《无机化学学报》 北大核心 2025年第3期597-604,共8页
A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]py... A trinuclear copper complex [Cu_(3)(L2)_(2)(SO_(4))_(2)(H_(2)O)_(7)]·8H_(2)O(1)(HL2=1-hydroxy-3-(pyrazin-2-yl)-N-(pyrazin-2-ylmethyl)imidazo[1,5-a]pyrazine-8-carboxamide) with a multi-substituted imidazo[1,5-a]pyrazine scaffold was serendipitously prepared from the reaction of the pro-ligand of H_(2)L1(N,N'-bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide) with CuSO_(4)·5H_(2O) in aqueous solution at room temperature.Complex 1 was characterized by IR,single-crystal X-ray analysis,and magnetic susceptibility measurements.Single-crystal X-ray analysis reveals that the complex consists of three Cu(Ⅱ) ions,two in situ transformed L2~-ligands,two coordinated sulfates,seven coordinated water molecules,and eight uncoordinated water molecules.Magnetic susceptibility measurement indicates that there are obvious ferromagnetic coupling interactions between the adjacent Cu(Ⅱ) ions in 1.CCDC:1852713. 展开更多
关键词 amide ligand copper complex single crystal structure C-N coupling magnetic characterization
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Syntheses,crystal structures,and diametrically opposed mechanically-stimulated luminescence response of two Mg(Ⅱ)metal-organic frameworks
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作者 CHEN Yukun FENG Kexin +2 位作者 ZHANG Bolun SONG Wentao ZHANG Jianjun 《无机化学学报》 北大核心 2025年第6期1227-1234,共8页
The reaction of Mg^(2+)and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H_(2)L)leads to two metal-organic frameworks,[Mg(L)(DMF)_(2)(H_(2)O)_(2)]_(2)·5DMF·2H_(2)O(1)with a 1D structure and... The reaction of Mg^(2+)and 5-{1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl}terephthalic acid(H_(2)L)leads to two metal-organic frameworks,[Mg(L)(DMF)_(2)(H_(2)O)_(2)]_(2)·5DMF·2H_(2)O(1)with a 1D structure and[Mg_(2)(L)_(2)(DMSO)_(3)(H_(2)O)](2)with a 2D(4,4)-net structure.Interestingly,the two compounds exhibit distinct luminescent responses to external mechanical stimuli.1 exhibited exceptional resistance mechanical chromic luminescence(RMCL),which can be attributed to the predominant hydrogen bonds and the presence of high-boiling-point solvent molecules within its structure.2 had a reversible MCL property,which can be attributed to the dominantπ-πweak interactions,coupled with the reversible destruction/restoration of its crystallinity under grinding/fumigation.CCDC:2410963,1;2410964,2. 展开更多
关键词 metal-organic framework crystal structure mechanical chromic luminescence resistance mechanical chromic luminescence weak interaction
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Crystal structure and antibacterial activity of two Gd_(2)complexes based on polydentate Schiff-base ligands
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作者 ZHANG Yingyue KANG Liuqing +2 位作者 YANG Yating GUAN Xiaofen WANG Wenmin 《无机化学学报》 北大核心 2025年第9期1867-1877,共11页
Two Gd_(2)complexes,namely[Gd_(2)(dbm)_(2)(HL_(1))_(2)(CH_(3)OH)_(2)]·4CH_(3)OH(1)and[Gd_(2)(dbm)_(2)(L_(2))_(2)(CH_(3)OH)_(2)]·2CH_(3)OH(2),where H_(3)L_(1)=(Z)-N'-[4-(diethylamino)-2-hydroxybenzylidene... Two Gd_(2)complexes,namely[Gd_(2)(dbm)_(2)(HL_(1))_(2)(CH_(3)OH)_(2)]·4CH_(3)OH(1)and[Gd_(2)(dbm)_(2)(L_(2))_(2)(CH_(3)OH)_(2)]·2CH_(3)OH(2),where H_(3)L_(1)=(Z)-N'-[4-(diethylamino)-2-hydroxybenzylidene]-2-hydroxyacetohydrazide,H_(2)L_(2)=(E)-N'-(5-bromo-2-hydroxy-3-methoxybenzylidene)nicotinohydrazide,Hdbm=dibenzoylmethane,have been constructed by adopting the solvothermal method.Structural characterization unveils that both complexes 1 and 2 are constituted by two Gd^(3+)ions,two dbm-ions,two CH_(3)OH molecules,and two polydentate Schiff-base ligands(HL_(1)^(2-)or L_(2)^(2-)).In addition,complex 1 contains four free methanol molecules,whereas complex 2 harbors two free methanol molecules.By investigating the interactions between complexes 1 and 2 and four types of bacteria(Bacillus subtilis,Escherichia coli,Staphylococcus aureus,Candida albicans),it was found that both complexes 1 and 2 exhibited potent antibacte-rial activities.The interaction mechanisms between the ligands H_(3)L_(1),H_(2)L_(2),complexes 1 and 2,and calf thymus DNA(CT-DNA)were studied using ultraviolet-visible spectroscopy,fluorescence titration,and cyclic voltammetry.The results demonstrated that both complexes 1 and 2 can intercalate into CT-DNA molecules,thereby inhibiting bacterial proliferation to achieve the antibacterial effects.CCDC:2401116,1;2401117,2. 展开更多
关键词 Gd_(2)complex polydentate Schiff base crystal structure DNA INTERACTION antibacterial activity
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Patterned Three-Dimensional Photonic Crystal Structures Based on Paper Substrates
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作者 WANG Ye-qi LI Xiu +1 位作者 HUANG Min LIU Yu 《印刷与数字媒体技术研究》 北大核心 2025年第4期62-69,共8页
In the printing industry,the common method of coloring relies on inks,which contains amounts of chemical agents,causing environment pollution.However,structural color achieves coloration through the refraction and dif... In the printing industry,the common method of coloring relies on inks,which contains amounts of chemical agents,causing environment pollution.However,structural color achieves coloration through the refraction and diffraction of light by periodic structure,offering eco-friendly and fade-resistant advantages,as well as colorful.In this study,screen printing was used to create patterned mask on paper substrates.Then,coated SiO_(2)microspheres on the mask to create structural color patterns with angle-dependent color characteristics.The patterns showed color changes from rose-red to orange to green by changing the viewing angle.By changing the color grayscale,the absorption of stray light by the substrate was enhanced,thereby the brightness and saturation of the structural color improved too.This method is simple,cost-effective,and environmentally friendly,and it has highly promising for the application in printing and anti-counterfeiting. 展开更多
关键词 Photonic crystal structural color Screen printing SiO_(2)microsphere Environmental protection
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Syntheses,crystal structures,and characterizations of two cadmium(Ⅱ)coordination polymers
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作者 LI Xiumei LI Linlin +1 位作者 LIU Bo PAN Yaru 《无机化学学报》 北大核心 2025年第3期613-623,共11页
Two new transition-metal coordination polymers,{[Cd(oba)(L)_(2)]·H_(2)O}_n(1)and[Cd(4-nph)(L)_(2)]_n(2)(H_(2)oba=4,4'-oxydibenzoic acid,4-H_(2)nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfull... Two new transition-metal coordination polymers,{[Cd(oba)(L)_(2)]·H_(2)O}_n(1)and[Cd(4-nph)(L)_(2)]_n(2)(H_(2)oba=4,4'-oxydibenzoic acid,4-H_(2)nph=4-nitrophthalic acid,L=2,2'-biimidazole),were successfully synthesized under hydrothermal conditions and characterized structurally by IR spectroscopy,elemental analyses,single-crystal X-ray diffraction,powder X-ray diffraction,and thermogravimetric analysis.The results of single-crystal X-ray diffraction show that complex 1 presents a 1D zigzag chain structure and further extends to a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.Meanwhile,complex 2 has a zero-dimensional structure and also extends to form a 2D network through N—H…O hydrogen bonds andπ-πstacking interactions.In addition,both 1and 2 exhibited luminescent properties in the solid state.Furthermore,quantum chemical calculations were carried out on the"molecular fragments"extracted from the crystal structures of 1 and 2 using the PBE0/LANL2DZ method constructed by the Gaussian 16 program.The calculated values signify a significant covalent interaction between the coordination atoms and the Cd(Ⅱ)ions.CCDC:2332173,1;2332176,2. 展开更多
关键词 coordination polymer cadmium(Ⅱ)complex crystal structure quantum⁃chemical calculations
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High extraction efficiency of N,N,N′,N′-tetracyclohexyldiglycolamide for Sr(Ⅱ):An experimental and crystal structure study
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作者 Xiujing Peng Ling Li +6 位作者 Haiyin Yu Riming Hu Jianhui Su Miaomiao Zhang Yu Cui Xuchuan Jiang Guoxin Sun 《Chinese Journal of Chemical Engineering》 2025年第1期1-9,共9页
To improve the ability of diglycolamide extractants for the extraction of Sr(Ⅱ)from high-level waste liquid,N,N,N′,N′-tetracyclohexyldiglycolamide(TCHDGA)was proposed and studied to extract Sr(Ⅱ)from nitrate media... To improve the ability of diglycolamide extractants for the extraction of Sr(Ⅱ)from high-level waste liquid,N,N,N′,N′-tetracyclohexyldiglycolamide(TCHDGA)was proposed and studied to extract Sr(Ⅱ)from nitrate media.TCHDGA was prepared and characterized by 1H nuclear magnetic resonance spectroscopy(NMR),^(13)C NMR,and fourier transform infrared spectroscopy(FT-IR).Various factors affecting extraction were studied systematically.In just 20 s,the extraction rate can reach approximately 98.2%.The extraction capacity of cyclohexyl-substituted extractant TCHDGA is tens of times higher than that with linear or branched chain alkyl.The chemical structure of the complex has been demonstrated to be[Sr3TCHDGA]·(NO_(3))_(2),based on FT-IR,X-ray photoelectron spectroscopy(XPS),and crystal structure analysis.The crystal belongs to the monoclinic system,space group P21,and a strontium ion coordinates with nine oxygen atoms,all of which contribute from TCHDGA.The stripping rate can reach over 99%when using distilled water or 0.50 mol·L^(-1)oxalic acid as stripping agents. 展开更多
关键词 STRONTIUM TCHDGA extractant EXTRACTION crystal structure
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Data-driven classification and prediction of all-inorganic Cs-Pb-Br perovskite crystal structures
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作者 Qi Wang Maolin Lei +1 位作者 Andrea Cicconardi Giorgio Divitini 《Journal of Energy Chemistry》 2025年第8期203-211,共9页
All-inorganic perovskites based on cesium-lead-bromine(Cs-Pb-Br)have been a prominent research focus in optoelectronics in recent years.The optimisation and tunability of their macroscopic properties exploit the confo... All-inorganic perovskites based on cesium-lead-bromine(Cs-Pb-Br)have been a prominent research focus in optoelectronics in recent years.The optimisation and tunability of their macroscopic properties exploit the conformational flexibility,resulting in various crystal structures.Varying synthesis parameters can yield distinct crystal structures from Cs,Pb,and Br precursors,and manually exploring the relationship between these synthesis parameters and the resulting crystal structure is both labour-intensive and time-consuming.Machine learning(ML)can rapidly uncover insights and drive discoveries in chemical synthesis with the support of data,significantly reducing both the cost and development cycle of materials.Here,we gathered synthesis parameters from published literature(220 synthesis runs)and implemented eight distinct ML models,including eXtreme Gradient Boosting(XGB),Decision Tree(DT),Support Vector Machine(SVM),Random Forest(RF),Naïve Bayes(NB),Logistic Regression(LR),Gradient Boosting(GB),and K-Nearest(KN)to classify and predict Cs-Pb-Br crystal structures from given synthesis parameters.Validation accuracy,precision,F1 score,recall,and average area under the curve(AUC)are employed to evaluate these ML models.The XGB model exhibited the best performance,achieving a validation accuracy of 0.841.The trained XGB model was subsequently utilised to predict the structure from 10 experimental runs using a randomised set of parameters,achieving a testing accuracy of 0.8.The results indicate that the Cs/Pb molar ratio,reaction time,and the concentration of organic compounds(ligands)play crucial roles in synthesising various crystal structures of Cs-Pb-Br.This study demonstrates a significant decrease in effort required for experimental procedures and builds a foundational basis for predicting crystal structures from synthesis parameters. 展开更多
关键词 Machine learning XGB Halide perovskites crystal structures
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Compact Integrated Lumped-Element Bandpass Filter Loaded with Defected Ground Structure Based on Multilayer Liquid Crystal Polymer Substrate
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作者 LIU Weihong CHEN Yuan +1 位作者 HUANG Qian LIU Qingran 《Journal of Shanghai Jiaotong university(Science)》 2025年第2期227-232,共6页
Design of a miniaturized lumped-element bandpass filter in multilayer liquid crystal polymer technology is proposed.Fractional bandwidth of the bandpass filter is 20%,operating at a center frequency of 500 MHz.In orde... Design of a miniaturized lumped-element bandpass filter in multilayer liquid crystal polymer technology is proposed.Fractional bandwidth of the bandpass filter is 20%,operating at a center frequency of 500 MHz.In order to further reduce the size and improve the performance of the proposed filter,defected ground structure(DGS)has been implemented in the filter.Based on this structure,the volume of the inductor is reduced by 60%eficiently compared with the inductor without DGS,and the Q-factor is increased up to 257%compared with the traditional multilayer spiral inductor.The measured results indicate that the designed filter has a very sharp stopband,an insertion loss of 2.3dB,and a return loss of 18.6dB in the passband.The whole volume of the fabricated filter is 0.032入_(g)×0.05入_(g)×0.00075入_(g),where Ag is the guided wavelength of the center frequency.The proposed filter is easily integrated into radio-frequency/microwave circuitry at a low manufacturing cost,especially wireless communication. 展开更多
关键词 multilayer liquid crystal polymer defected ground structure bandpass filter MINIATURIZATION lumped element
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Dual Cold Crystallization Kinetics of Heterogeneous Amorphous Structure in Poly(_(L)-lactide)upon Extensional Flow
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作者 Jie Zhang Xin-Rui Gao +5 位作者 Zhi-Kang Ni De-Zhuang Jia Hao Lin Hua-Dong Huang Gan-Ji Zhong Zhong-Ming Li 《Chinese Journal of Polymer Science》 2025年第7期1231-1239,共9页
Poly(_(L)-lactide)(PLLA),a leading biodegradable polyester,has demonstrated potential as a sustainable alternative,owing to its excellent biodegradability and rigidity.However,their slow crystallization kinetics and p... Poly(_(L)-lactide)(PLLA),a leading biodegradable polyester,has demonstrated potential as a sustainable alternative,owing to its excellent biodegradability and rigidity.However,their slow crystallization kinetics and poor heat resistance limit their application scope.Recent advances have highlighted that the combination of extensional flow and thermal fields can achieve toughness–stiffness balance,high transparency,and good heat resistance.However,the effect of extensional flow on the post-non-isothermal crystallization of PLLA during heating and the resulting crystalline texture remains unclear.In this study,PLLA with a heterogeneous amorphous structure and oriented polymorph was prepared by extensional flow.The effect of heterogeneous amorphous structures on non-isothermal crystallization kinetics during the heating process was studied by thermal analysis,polarized optical microscopy,infrared spectroscopy,and ex situ/in situ X-ray characterization.These results clearly illustrate that extensional flow enhances the formation of oriented crystalline structures,accelerates non-isothermal crystallization,and modulates the polymorphic composition of PLLA.Moreover,an unexpected dual cold-crystallization behavior is identified in ordered PLLA samples upon extensional flow,which is from the extensional flow-induced heterogeneous amorphous phase into α' phase(low-temperature peak)and the pristine amorphous phase intoαphase(high-temperature peak).The extensional flow primarily promotes the formation of the more perfectαandα'phases,but has a negative effect on the final content ofαphase formed after cold crystallization andα'-to-αphase transformation.The findings of this work advance the understanding of PLLA non-isothermal crystallization after extensional flow and offer valuable guidance for high-performance PLLA upon heat treatment in practical processing. 展开更多
关键词 Poly(_(L)-lactide) Extensional flow Heterogeneous amorphous structure Dual cold crystallization
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Pressure-driven crystal structure evolution in RbB_(2)C_(4)compounds
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作者 Jinyu Liu Ailing Liu +3 位作者 Yujia Wang Lili Gao Xiangyi Luo Miao Zhang 《Chinese Physics B》 2025年第4期86-90,共5页
As an extreme physical condition,high pressure serves as a potent means to substantially modify the interatomic distances and bonding patterns within condensed matter,thereby enabling the macroscopic manipulation of m... As an extreme physical condition,high pressure serves as a potent means to substantially modify the interatomic distances and bonding patterns within condensed matter,thereby enabling the macroscopic manipulation of material properties.We employed the CALYPSO method to predict the stable structures of RbB_(2)C_(4)across the pressure range from 0 GPa to 100 GPa and investigated its physical properties through first-principles calculations.Specially,we found four novel structures,namely,P6_(3)/mcm-,Amm2-,P1-,and I4/mmm-RbB_(2)C_(4).Under pressure conditions,electronic structure calculations reveal that all of them exhibit metallic characteristics.The calculation results of formation enthalpy show that the P6_(3)/mcm structure can be synthesized within the pressure range of 0–40 GPa.Specially,the Amm2,P1,and I4/mmm structures can be synthesized above 4 GPa,6 GPa,10 GPa,respectively.Moreover,the estimated Vickers hardness value of I4/mmm-RbB_(2)C_(4)compound is 47 GPa,suggesting that it is a superhard material.Interestingly,this study uncovers the continuous transformation of the crystal structure of RbB_(2)C_(4)from a layered configuration to folded and tubular forms,ultimately attaining a stabilized cage-like structure under the pressure span of 0–100 GPa.The application of pressure offers a formidable impetus for the advancement and innovation in condensed matter physics,facilitating the exploration of novel states and functions of matter. 展开更多
关键词 first-principles calculation high pressure RbB_(2)C_(4)compounds crystal structure prediction
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Fully Compensated Ferrimagnetism with High Magnetic Transition Temperature in a Stable Two-Dimensional Unconventional Stoichiometric CrI Crystal
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作者 Siyan Gao Yifeng Zheng +2 位作者 Shuqiang He Haiping Fang Yueyu Zhang 《Chinese Physics Letters》 2025年第7期182-205,共24页
Two-dimensional(2D)fully compensated collinear magnetic materials ofer signifcant advantages for spintronic applications,including robustness against magnetic feld perturbations,no stray felds,and ultrafast dynamics.A... Two-dimensional(2D)fully compensated collinear magnetic materials ofer signifcant advantages for spintronic applications,including robustness against magnetic feld perturbations,no stray felds,and ultrafast dynamics.Among these materials,fully compensated ferrimagnets are particularly promising due to their unique characteristics such as the magneto-optical efect,completely spin-polarized currents,and the anomalous Hall efect.We performed a structural search on 2D unconventional stoichiometric Cr-I crystals using a global optimization algorithm.The most stable CrI-P21/m monolayer is a fully compensated ferrimagnetic semiconductor with a band gap of 1.57 eV and a high magnetic transition temperature of 592 K.The spontaneous spin splitting in CrI-P21/m originates from the inequivalent local coordination environments of Cr^(1)and Cr^(2)ions,yielding a mismatch in their 3d orbitals splitting.Notably,carrier doping at a concentration of 0.01 electrons or holes per atom enables reversible spin polarization,generating a fully spin-polarized current in CrI-P21/m.This performance makes it a highly promising candidate for spintronic devices.Our fndings not only provide a structural paradigm for discovering fully compensated ferrimagnets but also open a new avenue for designing zero-moment magnetic materials with intrinsic spin splitting. 展开更多
关键词 compensated ferrimagnets fully compensated ferrimagnetism spintronic applicationsincluding structural search Cr I global optimization algorithm high magnetic transition temperature two dimensional crystals
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Pressure-Induced Novel bcc Crystal Structure with High T_(c) in Nb-Ti System
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作者 Mengxin Yang Jiajin Chen +7 位作者 Bohan Cao Xiaoqian Gai Yugang Su Xinwei Wang Shi Chen Liang Guo Defang Duan Fubo Tian 《Chinese Physics Letters》 2025年第6期239-254,共16页
The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stab... The high-pressure phase diagram of the Nb-Ti binary system at 0 K is explored by systematic crystal structure prediction.The results highlight a novel niobium-rich bcc phase,Nb_(7)Ti,which is the only dynamically stable ordered Nb-Ti compound under ambient pressure.Extensive first-principles calculations have provided insights into the electronic structure,bonding and superconducting properties of Nb_(7)Ti.The superconducting transition temperature(T_(c))for Nb_(7)Ti at ambient pressure is estimated within the framework of BCS theory to be about 17.5 K,which is significantly higher—nearly double—that of the widely utilized NbTi alloy.Furthermore,the results unveil that the high T_(c) is mainly attributed to the unique ordered lattice along with the strong electron-phonon coupling driven by interatomic interactions at mid-frequency and phonon softening induced by low-frequency Fermi surface nesting.Valuable insights are provided for the subsequent synthesis of application-oriented superconductors at low pressure. 展开更多
关键词 fermi surface nesting nb ti superconducting transition temperature electron phonon coupling systematic crystal structure predictionthe ambient pressure pressure induced bcc phase low frequency phonon softening
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Crystal structure,magnetic properties and cryogenic magnetocaloric performance of garnet RE_(3)Al_(5)O_(12)(RE=Tb,Dy and Ho)compounds
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作者 Zhenqian Zhang Guangyi Sun +1 位作者 Xinyue Ye Lingwei Li 《Journal of Rare Earths》 2025年第10期2195-2203,I0005,共10页
The magnetic refrigeration(MR)based on the principle of magnetocaloric effect(MCE)in magnetic materials was recognized as an alternative cooling way to our present commercialized vapor compression cycle technology.Evi... The magnetic refrigeration(MR)based on the principle of magnetocaloric effect(MCE)in magnetic materials was recognized as an alternative cooling way to our present commercialized vapor compression cycle technology.Evidently,a vital prerequisite for practical applications is the exploration of candidate materials with prominent magnetocaloric performances.In this paper,the polycrystalline garnet RE_(3)Al_(5)O_(12)(RE=Tb,Dy and Ho)compounds with the cubic structure(space group:Ia3d)were prepared using the Pechini sol-gel method,and their crystal structure,magnetic properties and comprehensive magnetocaloric performances were studied.The analysis of magnetic susceptibility curves in a static magnetic field H=0.1 T reveal that the Dy_(3)Al_(5)O_(12)undergoes antiferromagnetic transition with Néel temperature TN≈2.6 K,whereas the Tb_(3)Al_(5)O_(12)and Ho_(3)Al_(5)O_(12)exhibit no features indicative of the magnetic ordering processes down to 1.8 K.The comprehensive magnetocaloric performances,namely the maximum magnetic entropy change and relative cooling power,are derived indirectly from the isothermal field-dependent magnetization data,which yield 11.72,10.42,7.53 J/(kg·K)and 84.56,69.52,70.35 J/kg for the Tb_(3)Al_(5)O_(12),Dy_(3)Al_(5)O_(12)and Ho_(3)Al_(5)O_(12)under a low field change(ΔH)of 0-2 T,respectively.The superior comprehensive magnetocaloric performances and wide operating temperature range of these compounds under lowΔH make them attractive for cryogenic MR technology. 展开更多
关键词 RE_(3)Al_(5)O_(12)(RE=Tb Dy and Ho)compounds Magnetic refrigeration crystal structure Magnetic property Cryogenic magnetocaloric performance Rare earths
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Control of light-matter interactions in two-dimensional materials with nanoparticle-on-mirror structures 被引量:1
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作者 Shasha Li Yini Fang Jianfang Wang 《Opto-Electronic Science》 2024年第7期1-19,共19页
Light–matter interactions in two-dimensional(2D)materials have been the focus of research since the discovery of graphene.The light–matter interaction length in 2D materials is,however,much shorter than that in bulk... Light–matter interactions in two-dimensional(2D)materials have been the focus of research since the discovery of graphene.The light–matter interaction length in 2D materials is,however,much shorter than that in bulk materials owing to the atomic nature of 2D materials.Plasmonic nanostructures are usually integrated with 2D materials to enhance the light–matter interactions,offering great opportunities for both fundamental research and technological applications.Nanoparticle-on-mirror(NPo M)structures with extremely confined optical fields are highly desired in this aspect.In addition,2D materials provide a good platform for the study of plasmonic fields with subnanometer resolution and quantum plasmonics down to the characteristic length scale of a single atom.A focused and up-to-date review article is highly desired for a timely summary of the progress in this rapidly growing field and to encourage more research efforts in this direction.In this review,we will first introduce the basic concepts of plasmonic modes in NPo M structures.Interactions between plasmons and quasi-particles in 2D materials,e.g.,excitons and phonons,from weak to strong coupling and potential applications will then be described in detail.Related phenomena in subnanometer metallic gaps separated by 2D materials,such as quantum tunneling,will also be touched.We will finally discuss phenomena and physical processes that have not been understood clearly and provide an outlook for future research.We believe that the hybrid systems of2D materials and NPo M structures will be a promising research field in the future. 展开更多
关键词 light-matter interactions nanoparticle-on-mirror structures plasmonic enhancement two-dimensional materials
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Synthesis and Crystal Structure of a Two-dimensional Coordination Polymer Constructed by Thiophene-2,5-dicarboxylic Acid and 1,4-Bis(imidazol-1-yl)-butane 被引量:14
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作者 刘博 国佳 +3 位作者 周实 王庆伟 李秀梅 李传碧 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第2期199-204,共6页
A metal-organic coordination polymer [Cd(tdc)(bimb)(μ2-H2O)]n (H2tdc = thiophe-ne-2,5-dicarboxylic acid, bimb = 1,4-bis(imidazol-l-yl)-butane) 1 has been hydrothermally synthe- sized and characterized by el... A metal-organic coordination polymer [Cd(tdc)(bimb)(μ2-H2O)]n (H2tdc = thiophe-ne-2,5-dicarboxylic acid, bimb = 1,4-bis(imidazol-l-yl)-butane) 1 has been hydrothermally synthe- sized and characterized by elemental analysis, IR, TG, luminescence spectrum and single-crystal X-ray diffraction. Colorless crystals crystallize in the triclinic system, space group P^-1 with a = 5.8945(3), b = 10.3129(5), c = 11.2226(5) A, a = 95.1430(10),β = 97.9020(10), γ = 90.5910(10)°, V = 672.84(6) A^3, C11H11CdN2O5S, Mr= 395.68, De = 1.953 g/cm^3, μ(MoKa) = 1.797 mm^-1, F(000) = 390, Z = 2, the final R = 0.0209 and wR = 0.0508 for 2514 observed reflections (I 〉 2σ(I)). The structure of 1 exhibits a two-dimensional layer-like structure. 展开更多
关键词 hydrothermal synthesis crystal structure coordination polymer
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Synthesis and Crystal Structure of a New Two-dimensional Manganese Coordination Polymer:[Mn(L)(1,4-bdc)] 被引量:9
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作者 孔治国 马晓媛 +1 位作者 徐占林 王秀艳 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第7期927-930,共4页
A new coordination polymer, [Mn(L)(1,4-bdc)] (L = 11-fluoro-dipyrido[3,2- a:2",3 "- c]phenazine, 1,4-bdc - benzene-1,4-dicarboxylate), has been synthesized through the hydrothermal method and characterized by... A new coordination polymer, [Mn(L)(1,4-bdc)] (L = 11-fluoro-dipyrido[3,2- a:2",3 "- c]phenazine, 1,4-bdc - benzene-1,4-dicarboxylate), has been synthesized through the hydrothermal method and characterized by elemental analysis, IR and single-crystal X-ray diffraction. It crystallizes in triclinic, space group P1 with a = 9.7544(9), b = 10.8254(10), c = 11.5288(10) A, a = 114.1300(10), β = 96.6110(10), y = 105.0390(10)°, V= 1038.62(16)/k3, Z= 2, C26H13FMnN404, Mr = 519.34, Dc = 1.661 g/cm3, F(000) = 526, ,u(MoKa) = 0.691 mm^-, R = 0.0405 and wR = 0.0977. The 1,4-bdc dianions link the neighboring Mn(II) atoms to yield a two-dimensional layer structure. The L ligands are attached on both sides of the layer. The π-π interactions between the L ligands of neighboring layers result in a three-dimensional supramolecular architecture. 展开更多
关键词 manganese complex crystal structure coordination polymer
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Hydrothermal Synthesis and Crystal Structure of a Novel Isophthalate-bridged Copper(II) Polymer with Two-dimensional Network Structure: [Cu_2(phen)(ipt)_2]_(2n)·nH_2O (ipt = isophthalate, phen = 1,10-phenanthroline) 被引量:4
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作者 CUI Yun-Cheng LI Xiu-Mei +3 位作者 LI Chuan-Bi WANG Qing-Wei LIU Bo LI Guo-Feng 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第12期1411-1415,共5页
A novel metal-organic coordination polymer [Cu2(phen)(ipt)2]2n-nH2O 1 has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in monoclinic,... A novel metal-organic coordination polymer [Cu2(phen)(ipt)2]2n-nH2O 1 has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. The complex crystallizes in monoclinic, space group P21/c with a = 12.338(3), b = 12.167(3), c = 18.167(4)A, β= 111.686(14)°, V = 2534.1(10)A^3, C28H18Cu2N2O9, Mr = 653.52, Dc = 1.713 g/cm^3,μ(MoKα) = 1.740 mm^-1, F(000) = 1320, Z = 4, the final R = 0.0443 and wR = 0.0853 for 3543 observed reflections (1 〉 2σ(I)). It exhibits a novel two-dimensional network with tetra-Cu-ipt-as building units. 展开更多
关键词 ISOPHTHALATE coordination polymer hydrothermal synthesis crystal structure
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