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Controllable synthesis and spontaneous phase transition of photonic coordination polymer to produce a strong second-harmonic generation response

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Science China Materials 2020年第7期63卷 1272-1278页

作者： Jun Zhang Maierhaba Abudoureheman xiaofan Ma Weili Kong xiaopeng xuan Shilie Pan School of Materials and Chemical Engineering Anhui Jianzhu UniversityHefei 230601China College of Chemistry and Chemical Engineering Key Laboratory of Coal Clean Conversion&Chemical Engineering ProcessCollege of Chemistry and Chemical EngineeringXinjiang UniversityUrumqi 830046China School of Chemistry and Chemical Engineering Key Laboratory of Green Chemical Media and ReactionsMinistry of EducationCollaborative Innovation Center of Henan Province for Green Manufacturing of Fine ChemicalsHenan Normal UniversityXinxiang 453007China CAS Key Laboratory of Functional Materials and Devices for Special Environments Xinjiang Technical Institute of Physics&ChemistryCASXinjiang Key Laboratory of Electronic Information Materials and DevicesUrumqi 830011China

Herein,a novel photonic coordination polymer material was constructed by aggregation-induced emission luminogen(AIEgen)containing a tripyridyl moiety used as the linking *** displayed a spontaneous direct centrosymmetric to noncentrosymmetric phase transition in a single *** two crystals,before and after the phase transition,were both controllably synthesized and characterized by single-crystal x-ray *** being exposed to air,the centrosymmetric metastable phase(1-α)transitioned to a new stable phase with a noncentrosymmetric structure(1-β).Interestingly,the 1-βstructure exhibited a strong phasematching second-harmonic generation(SHG)response,about4.5 times higher than that of KH2PO4(KDP).In order to better understand the relationship between the structure and the nonlinear optical properties,the dipole moments were calculated and ***,the noncentrosymmetric phase with high thermal stability for 1-βretained and improved the initial photoluminescent properties of the AIEgen ligand after the structural phase transition from 1-α,and simultaneously produced the excellent SHG property,which are beneficial for the design and construction of excellent optical materials.

关键词： second-harmonic generation controllable synthesis phase transition crystal structure single-crystal x-ray diffraction

Isolation and Identification of Capillarin from Artemisia Ordosica Kraschen

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Chinese Journal of Structural Chemistry 2005年第6期24卷 637-640页

作者： ZHAODong-Bao JIANGYan-Feng xIChan-Juan LIUxiu-Hua WANGHan-Qing KeyLaboratory.forNaturalMedicineofGansuProvince LanzhouInstituteofChemicalPhysicsTheChineseAcademyofSciencesLanzhou730000China DepartmentofChemistry TsinghuaUniversityBeijing100084China CollegeofChemistryandChemicalEngineering HenanUniversityKaifeng475001China

Capillarin was isolated from Artemisia Ordosica Kraschen and characterized by IR, 1H-NMR, 13C-NMR, 1H-1HCOSY, HMQC, HMBC and EIMS, and its crystal structure was determined by single-crystal x-ray diffraction analysis with the following data: triclinic, space group P1, Z = 2, a = 7.226(6), b = 7.297(6), c = 11.042(8) ?, α = 74.695(12), β = 78.479(12), γ = 62.063(10)°, V = 494.2(6) ?3, Mr = 198.21, Dc = 1.332 g/cm3, F(000) = 208, μ = 0.089 mm-1, S = 1.023, (?/σ)max = 0.000, the final R = 0.0408 and wR = 0.1110. The largest peak and deepest hole on the final difference Fourier map are 0.219 and –0.161 e/?3, respectively. The bond lengths and bond angles of the molecule are also given.

关键词： capillarin Artemisia Ordosica Kraschen single-crystal x-ray diffraction crystal structure

Two-dimensional Lanthanide Coordination Polymers Constructed from Ce^3+/Pr^3+ Cation,Imidazole-4,5-dicarboxylate and in situ Generated Oxalate Anions

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Chinese Journal of Structural Chemistry 2011年第7期30卷 1030-1036页

作者：刘红秦辉宗希明杨洪伟焦玉凤周淑晶崔继文程广东 College of Pharmacy Jiamusi University

Two new lanthanide coordination polymers [Ln（C5H2N2O4）（H2O）2（C2O4）0.5]nH2O （Ln = CeⅢ （1） or PrⅢ （2）; C5H2N2O4 = imidazole-4,5-dicarboxylate anion; C2O4 = oxalate anion） have been synthesized and structurally characterized by single-crystal x-ray diffraction, elemental analyses and IR spectrum. Both compounds crystallize in monoclinic, space group P21/c with a = 7.5225（3）, b = 17.2416（6）, c = 8.6089（3） A, β = 110.9610（10）°, V = 1042.68（7） A3, Z = 4, C6H8N2O9Ce, Mr = 392.26, Dc = 2.499 g/cm3, μ（MoKa） = 4.414 mm^-1, F（000） = 752, the final R = 0.0167 and wR = 0.0412 for 1; a = 7.4973（3）, b = 17.2113（8）, c = 8.5729（4） A, β = 110.9440（10）°, V = 1033.14（8） A3, Z = 4, C6HgN2O9Pr, Mr = 393.05, Dc = 2.527 g/cm3, μ（MoKa） = 4.764 mm^-1, F（000） = 756, the final R = 0.0192 and wR = 0.0455 for 2. x-ray diffraction analyses reveal that the lanthanide cations in compound 1 or 2 are linked by imidazole-4,5-dicarboxylate and in situ generated oxalate anions via Ln-O and Ln-N covalent bonds to form two-dimensional layered networks. The successful synthesis of compound 1 or 2 also indicates a crystallographic confirmation for the decomposition of curcumin to form oxalate anion under solvothermal conditions.

关键词： lanthanide cations imidazole-4,5-dicarboxyiate curcumin single-crystal x-ray diffraction

Multivariate MOF for optimizing atmospheric water harvesting

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Green Energy & Environment 2022年第4期7卷 575-577页

作者： Ao Ma Hengjiang Cong Hexiang Deng College of Chemistry and Molecular Sciences Wuhan UniversityWuhan430072China Hubei Yangtze Memory Laboratories Wuhan430205China Engineering Research Center of Organosilicon Compounds and Materials-Ministry of Education College of Chemistry and Molecular SciencesWuhan UniversityWuhan430072China Key Laboratory of Biomedical Polymers-Ministry of Education College of Chemistry and Molecular SciencesWuhan UniversityWuhan430072China

Atmospheric water harvesting offers a powerful and promising solution to address the problem of global freshwater *** the past decade,significant progress has been achieved in utilizing hydrolytically stable metal-organic frameworks as recyclable water-sorbent materials under low relative humidity,especially in those arid ***,Yaghi's group has employed a combined crystallographic and theoretical technique to decipher the water filling mechanism in MOF-303,where the polar organic linkers rather than the inorganic units of MOF are demonstrated as the key ***,the hydrophilic strength of the water-binding pocket in MOFs can be optimized through the approach of multivariate modulations,resulting in enhanced water harvesting properties.

关键词： Atmospheric water harvesting Metal-organic framework Multivariate strategy single-crystal x-ray diffraction Water-sorption dynamics

Thermoelasticity and stability of natural epidote at high pressure and high temperature:Implications for water transport during cold slab subduction

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Geoscience Frontiers 2021年第2期12卷 921-928页

作者： Bo Li Jingui xu Dongzhou Zhang Zhilin Ye Shijie Huang Dawei Fan Wenge Zhou Hongsen xie Key Laboratory of High Temperature and High Pressure Study of the Earth’s Interior Institute of GeochemistryChinese Academy of SciencesGuiyang 550081China University of Chinese Academy of Sciences Beijing 100049China Hawaii Institute of Geophysics and Planetology School of Ocean and Earth Science and TechnologyUniversity of Hawaii at ManoaHonoluluHI96822USA

Epidote is a typical hydrous mineral in subduction ***,we report a synchrotron-based single-crystal x-ray diffraction(xRD)study of natural epidote[Ca1.97Al2.15Fe0.84(SiO4)(Si2O7)O(OH)]under simultaneously high pressure-temperature(high P-T)conditions to~17.7 GPa and 700 *** phase transition occurs over this P-T *** the third-order Birch-Murnaghan equation of state(EoS),we fitted the pressure-volume-temperature(P-V-T)data and obtained the zero-pressure bulk modulus K_(0)=138(2)GPa,its pressure derivative K'_(0)=3.0(3),the temperature derivative of the bulk modulus((∂K/∂T)P=-0.004(1)GPa/K),and the thermal expansion coefficient at 300 K(α_(0)=3.8(5)×10^(-5)K^(-1)),as the zero-pressure unit-cell volume V_(0)was fixed at 465.2(2)Å^(3)(obtained by a single-crystal xRD experiment at ambient conditions).This study reveals that the bulk moduli of epidote show nonlinear compositional *** discussing the stabilization of epidote and comparing its density with those of other hydrous minerals,we find that epidote,as a significant water transporter in subduction zones,may maintain a metastable state to~14 GPa along the coldest subducting slab geotherm and promote slab subduction into the upper mantle while favoring slab stagnation above the 410 km ***,the water released from epidote near 410 km may potentially affect the properties of the 410 km seismic discontinuity.

关键词： Epidote Hydrous mineral Subduction zone High-pressure and high-temperature single-crystal x-ray diffraction

Synthesis, crystal Structure and Antiproliferative Activity of 2-(((5-(((5,7-Dimethyl-[1,2,4]triazolo-[1,5-a]pyrimidin-2-yl)thio)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4Hchromen-4-one Methanol Solvate

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Chinese Journal of Structural Chemistry 2014年第10期33卷 1467-1471页

作者：孙海燕 Nanjing College of Chemical Technology

The novel crystal of the title compound 2-（（（5-（（（5,7-dimethyl-[1,2,4]triazolo-[1, 5-a]-pyrimidin-2-yl）thio）methyl）-4-phenyl-4H-1,2,4-triazol-3-yl）thio）methyl）-4H-chromen-4-one methanol solvate（C27H25N7O3S2, Mr = 559.66） has been prepared and its structure was determined by single-crystal x-ray diffraction. The crystal belongs to the monocline system, space group P21/c with a = 11.9879（9）, b = 14.0743（10）, c = 15.9706（11）A, β = 98.509（2）°, V = 2664.9（3）A3, Z = 4, Dc = 1.395 g/cm^3, F（000） = 1168, μ = 0.116 mm-1, MoKa radiation（λ = 0.71073）, R = 0.0652, and wR = 0.1425 for 5220 observed reflections with I 〉 2σ（I）. x-ray diffraction analyses reveal that the molecule adopts a C-shape. The planes of the benzopyrone and triazolopyrimidine were nearly parallel to each other, with a dihedral angle of 1.21（3）°. Intramolecular and intermolecular hydrogen bonds together with π-π interations are found to exist in the structure. The results of MTT assay indicate that the title compound displays excellent antiproliferative activity against two human cancer cell lines.

关键词： flavonoid 1 2 4-triazolo[1 5-a]pyrimidine single-crystal x-ray diffraction crystal structure synthesis antiproliferative activity

A 2D Cobalt(Ⅱ) Coordination Polymer [Co(iqnc)_2]_n: Synthesis, crystal Structure and Characterization

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Chinese Journal of Structural Chemistry 2015年第10期34卷 1612-1616页

作者：范广郭金婵李小博马占营邓玲娟张引莉 College of Chemistry & Chemical Engineering Xianyang Normal University

A new cobalt（Ⅱ） coordination polymer with the formula of [Co（iqnc）2]n（1, iqnc = l-isoquinolinecarboxylate） has been synthesized through hydrothermal synthesis and structurally characterized by single-crystal x-ray diffraction method. The title coordination polymer represents a two-dimensional layer structure featuring adjacent one-dimensional [Co（iqnc）2]n chains connected with each other by uncoordinated oxygen atoms of carboxylate. crystal data： monoclinic, space group P21/c, a = 15.4302（2）, b = 5.6743（7）, c = 9.2307（1） A, β = 98.459（2）o, V = 799.41（2） A3, Z = 2, S = 1.019, the final R = 0.0346, w R = 0.0876（I 2σ（I）） and R = 0.0477 and wR = 0.1159 for all reflections. In addition, elemental analysis, IR, and magnetism properties are presented.

关键词： coordination polymer crystal structure hydrothermal synthesis single-crystal x-ray diffraction magnetism properties

A hybrid organic-inorganic perovskite with robust SHG switching

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Chinese Chemical Letters 2022年第4期33卷 2143-2146页

作者： Mengjuan Yang Hao Cheng Yuqiu xu Mengzhen Li Yong Ai Ordered Matter Science Research Center Nanchang UniversityNanchang 330031China

Owing to the diversity of structure and potential applications in the field of electrics,sensors,and light-emitting diodes,lead halide perovskites have attracted great attention in recent *** those lead halide perovskites with non-centrosymmetric crystal structures usually exhibit nonlinear optical(NLO) characteristics,which may endow them photoelectricity switching *** this work,a lead-based hybrid organic-inorganic perovskite(HOIP) material,trimethyliodomethylammonium lead trichloride(TMIM·PbCl_(3)),is obtained on the basis of tetramethylammonium lead chloride through halogen substitution on the cation *** shows dual-phase-transition behavior around 345 and 358 K, which is significantly ***·PbCl_(3)crystallizes in the chiral space group,P2_(1)2_(1)2_(1), and shows a welldefined second harmonic generation(SHG) response,and good switching endurance,which makes it an excellent candidate for SHG switching *** work highlights the importance of halogen substitution for crystal engineering and may pave way for the further exploration of the optoelectronic devices.

关键词： Lead hybrid perovskite Second harmonic generation single-crystal x-ray diffraction Nonlinear optical switching Halogen substitution

Synthesis, Characterization and Theoretical Studies of a Novel Salt(Dexmedetomidine: Perchloric Acid = 1:1) and the Investigation of Its Stability

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Chinese Journal of Structural Chemistry 2015年第8期34卷 1179-1186页

作者： MA Yu-Heng GE Shu-Wang SUN Bai-Wang School of Chemistry and Chemical Engineering Southeast University

Dexmedetomidine and its novel salt have been synthesized and characterized by single-crystal xRD and TGA/DSG. Components of the crystalline phase have also been investigated in terms of their corresponding Hirshfeld surface. In the crystal lattice, a three-dimensional hydrogen-bonded network is observed. In this work, the salt strategy has been applied successfully to dexmedetomidine. One important parameter, i.e. stability, has also been significantly improved, which proves to be an important factor for solid dosage formulation. Furthermore, DSC/TGA analysis indicates that the salt maintains its crystallinity up to 300℃, suggesting a higher stability of the salt compared to pure dexmedetomidine.

关键词： single-crystal x-ray diffraction DSC/TGA crystal structure hydrogen bond Hirshfeld surfaces