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Synthesis and Structural Characterization of a New Cadmium(II) Complex with a Double Betaine 被引量:5
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作者 ZHENG Fa-Kun WU A-Qing +2 位作者 LI Yan GUO Guo-Cong HUANG Jin-Shun 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第8期940-944,共5页
A new flexible double betaine L (L = 1,4-bis(pyridinio-4-carboxylato-N-methyl)benzene, C20H16N2O4) and its cadmium(Ⅱ) complex [Cd(H2O)aL(NO3)]NO3.H2O 1 were synthesized. Complex 1 was obtained by self-assem... A new flexible double betaine L (L = 1,4-bis(pyridinio-4-carboxylato-N-methyl)benzene, C20H16N2O4) and its cadmium(Ⅱ) complex [Cd(H2O)aL(NO3)]NO3.H2O 1 were synthesized. Complex 1 was obtained by self-assembly reaction of [Cd(NO3)2]-4H2O and L in hot water,and its crystal structure was determined by single-crystal X-ray diffraction analysis. Crystallographic data for complex 1: C20H24CdN4O14.H2O, Mr = 674.85, monoclinic, space group P21/c, a =13.7854(3), b = 14.2820(3), c = 14.9188(4) ,A°, β = 116.418(1)°, V = 2630.5(1)A°^3, Z = 4, Dc= 1.704g/cm^3,/J(MoKα) = 0.911 mm^-1, F(000) = 1368, the final R = 0.0315 and wR = 0.0768 for 3637 observed reflections with I 〉 2σ(I). In complex 1, L acts as a monodentate ligand to link a Cd(Ⅱ) ion in a novel coordination mode of double betaines. The mononuclear [Cd(H2O)aL(NO3)] units are connected through intermolecular hydrogen bonds and π-π stacking reactions to generate a 3D network. 展开更多
关键词 cadmium(Ⅱ) complex crystal structure double betaine hydrogen bonds
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Research progress in electrospinning engineering for all-solid-state electrolytes of lithium metal batteries 被引量:7
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作者 Manxi Wang Yaling Wu +14 位作者 Min Qiu Xuan Li Chuanping Li Ruiling Li Jiabo He Ganggang Lin Qingrong Qian Zhenhai Wen Xiaoyan Li Ziqiang Wang Qi Chen Qinghua Chen Jinhyuk Lee Yiu-Wing Mai Yuming Chen 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第10期253-268,I0008,共17页
Owing to safety issue and low energy density of liquid lithium-ion batteries(LIBs),all-solid-state lithium metal batteries(ASLMBs)with unique all-solid-state electrolytes(SEs)have attracted wide attentions.This arises... Owing to safety issue and low energy density of liquid lithium-ion batteries(LIBs),all-solid-state lithium metal batteries(ASLMBs)with unique all-solid-state electrolytes(SEs)have attracted wide attentions.This arises mainly from the advantages of the SEs in the suppression of lithium dendrite growth,long cycle life,and broad working temperature range,showing huge potential applications in electronic devices,electric vehicles,smart grids,and biomedical devices.However,SEs suffer from low lithiumion conductivity and low mechanical integrity,slowing down the development of practical ASLMBs.Nanostructure engineering is of great efficiency in tuning the structure and composition of the SEs with improved lithium-ion conductivity and mechanical integrity.Among various available technologies for nanostructure engineering,electrospinning is a promising technique because of its simple operation,cost-effectiveness,and efficient integration with different components.In this review,we will first give a simple description of the electrospinning process.Then,the use of electrospinning technique in the synthesis of various SEs is summarized,for example,organic nanofibrous matrix,organic/inorganic nanofibrous matrix,and inorganic nanofibrous matrix combined with other components.The current development of the advanced architectures of SEs through electrospinning technology is also presented to provide references and ideas for designing high-performance ASLMBs.Finally,an outlook and further challenges in the preparation of advanced SEs for ASLMBs through electrospinning engineering are given. 展开更多
关键词 Solid-state composite electrolyte Lithium metal batteries Electrospinning engineering Organic/inorganic matrices
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Structural engineering of cathodes for improved Zn-ion batteries 被引量:4
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作者 Jiajia Huang Yuying Li +9 位作者 Ruikuan Xie Jianwei Li Zhihong Tian Guoliang Chai Yanwu Zhang Feili Lai Guanjie He Chuntai Liu Tianxi Liu Dan J.L.Brett 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第7期147-155,共9页
Aqueous zinc-ion batteries(ZIBs) are attracting considerable attention because of their low cost,high safety and abundant anode material resources.However,the major challenge faced by aqueous ZIBs is the lack of stabl... Aqueous zinc-ion batteries(ZIBs) are attracting considerable attention because of their low cost,high safety and abundant anode material resources.However,the major challenge faced by aqueous ZIBs is the lack of stable and high capacity cathode materials due to their complicated reaction mechanism and slow Zn-ion transport kinetics.This study reports a unique 3 D ’flower-like’ zinc cobaltite(ZnCo_(2)O_(4-x)) with enriched oxygen vacancies as a new cathode material for aqueous ZIBs.Computational calculations reveal that the presence of oxygen vacancies significantly enhances the electronic conductivity and accelerates Zn^(2+) diffusion by providing enlarged channels.The as-fabricated batteries present an impressive specific capacity of 148.3 mAh g^(-1) at the current density of 0.05 A g^(-1),high energy(2.8 Wh kg^(-1)) and power densities(27.2 W kg^(-1)) based on the whole device,which outperform most of the reported aqueous ZIBs.Moreover,a flexible solid-state pouch cell was demonstrated,which delivers an extremely stable capacity under bending states.This work demonstrates that the performance of Zn-ion storage can be effectively enhanced by tailoring the atomic structure of cathode materials,guiding the development of low-cost and eco-friendly energy storage materials. 展开更多
关键词 Zinc cobaltite Oxygen vacancies Aqueous zinc-ion batteries Flexible solid-state pouch cell
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Continuous-flow photochemistry: An expanding horizon of sustainable technology 被引量:3
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作者 Jingli Xie Dongyuan Zhao 《Chinese Chemical Letters》 SCIE CAS CSCD 2020年第9期2395-2400,共6页
Understanding the unique characteristics of continuous-flow photochemistry will lead to a paradigm shift in the way we enhance sustainability and wellbeing.In this mini-review,we first provide a succinct overview of w... Understanding the unique characteristics of continuous-flow photochemistry will lead to a paradigm shift in the way we enhance sustainability and wellbeing.In this mini-review,we first provide a succinct overview of working principles of this technique and discuss several recent synthetic protocols.Then,emphasis is given to those representative examples which address environmental issues such as indoor air pollutants and water contamination.Finally,recent progress made using this technique to deal with rising CO2 emission,solar energy utilization and biomedical equipment is described.It is believed that this mini-review could inspire more chemists to utilize this technique in their research,either in the academic or industrial field. 展开更多
关键词 Continuous-flow photochemistry Synthesis Environmental application Micro-reaction technology Sustainable technology
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Prediction of the Frontier Electronic States in a Finite Single-wall Carbon Nanotube 被引量:2
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作者 贾桂霄 刘丽 +2 位作者 乔喜元 章永凡 李俊篯 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第2期223-234,共12页
A theoretical model is summarized into the shorter vector principle. It is used to predict the topological structure of wave function and the oscillation rule of energy gap in various types of finite carbon nanotubes ... A theoretical model is summarized into the shorter vector principle. It is used to predict the topological structure of wave function and the oscillation rule of energy gap in various types of finite carbon nanotubes (CNTs). The theoretical model indicates that the characteristics of the electronic states only depend on the nanotube size and its symmetry along the shorter vector direction. In this direction, the wave functions of the original 3m (or 3m/2) periodicity are also suitable for armchair, chiral and zigzag finite CNTs with the C2 (Cs), C1 and Cn point groups, respectively. Energy gaps present the oscillation with 3m (or 3m/2) or odd-even n. The first principle calculations for some prototype systems are performed. The results are consistent with the theoretical model. 展开更多
关键词 shorter vector principle carbon nanotubes wave function energy gap
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A Novel 3D Extended Network Cobalt Paradodecatungstate:Synthesis,Characterization and Crystal Structure of [Co(H_2O)_5]_2[Co(H_2O)_4]_3[H_2W_(12)O_(42)]·11H_2O 被引量:2
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作者 WANG Jing-Ping REN Qing +1 位作者 ZHAO Jun-Wei NIU Jing-Yang 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第10期1167-1174,共8页
A cobalt paradodecatungstate [Co(H2O)5]2[Co(H2O)4]3[H2W12O42]·11H2O has been successfully synthesized and structurally characterized by X-ray crystallography. Structure analysis indicates that the title compo... A cobalt paradodecatungstate [Co(H2O)5]2[Co(H2O)4]3[H2W12O42]·11H2O has been successfully synthesized and structurally characterized by X-ray crystallography. Structure analysis indicates that the title compound is of monoclinic, space group P21/n, with a = 13.449(3), b = 19.585(4), c = 13.990(3) °A, = 113.79(3)°, V = 3371.8(12) °A^3, Z = 2, R = 0.0519 and wR = 0.1242. The title compound exhibits a novel 3D extended network structure constructed by interconnecting the paradodecatungstate polyanion [H2W12O42]^10- clusters and cobalt^11 coordination ions. 展开更多
关键词 paradodecatungstate POLYOXOMETALATE COBALT Keggin structure
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Three Inorganic-organic Composite Polyoxotungstates:Syntheses,Characterization and Structures of [Cu(2,2ˊ-bpy)_2]_5[α-PW_(11.5)Cu_(0.5)O_(40)]·2H_2O,[Co(2,2ˊ-bpy)_2(N_3)_2]_4H_3[α-PW_(12)O_(40)]·3H_2O and [Cu(2,2ˊ-bpy)_2(4,4ˊ-bpy)]_2[α-GeW_(12)O_ 被引量:1
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作者 赵俊伟 张杰 +1 位作者 郑寿添 杨国昱 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第8期933-942,共10页
Three new inorganic-organic composite polyoxotungstates [Cu(2,2'-bpy)2]5[α-PW11.5Cu0.5O40]·2H2O 1, [Co(2,2'-bpy)2(N3)2]4H3[α-PW12O40]·3H2O 2 and [Cu(2,2'-bpy)2(4,4'-bpy)]2[α-GeW12O40]-4H2O 3... Three new inorganic-organic composite polyoxotungstates [Cu(2,2'-bpy)2]5[α-PW11.5Cu0.5O40]·2H2O 1, [Co(2,2'-bpy)2(N3)2]4H3[α-PW12O40]·3H2O 2 and [Cu(2,2'-bpy)2(4,4'-bpy)]2[α-GeW12O40]-4H2O 3 (2,2'-bpy = 2,2'-bipyridine, 4,4'-bpy = 4,4'-bipyridine) have been hydrothermally synthesized and structurally characterized. 1 crystallizes in the orthorhombic space group Pna21 with a = 27.847(3), b = 21.597(2), c = 20.1179(19)A, V= 12099(2)A^3, Z= 4, GOF= 1.038, R = 0.0427 and wR = 0.1035; 2 belongs to the triclinic space group P1^- with a = 12.31150(10), b = 16.1954(4), c = 19.36290(10)A, α = 99.366(11), β =105.168(8), γ = 111.836(8)°, V = 3309.98(9)A3, Z = l, GOF = 1.024, R = 0.0739 and wR = 0.2216; and 3 crystallizes in the monoclinic space group P21/n with a = 12.858(4), b = 20.943(6), c = 15.598(5)A, β = 102.338(5)°, V= 4103(2)A3, Z = 2, GOF = 1.026, R = 0.0557 and wR = 0.1316. The common structural features of 1-3 are that their molecular structures all consist of a saturated a-Keggin polyoxoanion and several discrete metal-organic moieties. Intriguingly, 2 and 3 are composed of metal-organic coordination moieties with two mixed ligands. 展开更多
关键词 polyoxometalate copper cobalt tungsten Keggin structure
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Hydrothermal Synthesis, Structural Characterization and Proton-conducting Property of a 3-D Framework Based on Zr_3Na_3-Substituted Polyoxometalate Building Blocks 被引量:1
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作者 魏坤宇 杨涛 +3 位作者 秦少杰 马祥 李新雄 杨国昱 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第9期1461-1468,共8页
A novel Zr-substituted polyoxometalate(POM) H2K3[Na6(H2O)9][Zr3Na3O3(H2O)3-(GeW9O(34))2]·12H2O(1) has been made under hydrothermal conditions. 1 was characterized by infrared spectrum, thermogravimetr... A novel Zr-substituted polyoxometalate(POM) H2K3[Na6(H2O)9][Zr3Na3O3(H2O)3-(GeW9O(34))2]·12H2O(1) has been made under hydrothermal conditions. 1 was characterized by infrared spectrum, thermogravimetric analysis, powder X-ray diffraction and single-crystal X-ray diffraction. Crystal data are: H(50)O(95)Na9K3Ge2Zr3W(1)8, hexagonal space group P63/mmc, a = 15.2251(6), b = 15.2251(6), c = 25.035(2) , V = 5025.7(6) 3, Z = 2, Dc = 3.716 mg/m3, μ = 21.648 mm(-1), F(000) = 4726, the final R = 0.0259 and w R = 0.0647 for 1487 observed reflections with I 2σ(I). Single-crystal X-ray structure analysis reveals that 1 exhibits a 3-dimensional framework structure based on Zr3Na3-substituted polyanions [Zr3Na3O3(H2O)3(GeW9O(34))2](11-) and [Na6(H2O)9](6+) clusters building blocks. UV-Vis spectrum indicates that 1 is a wide-gap semiconductor. In addition, the proton-conducting property of 1 was also investigated. 展开更多
关键词 ZIRCONIUM POLYOXOMETALATE crystal structure hydrothermal synthesis proton-conducting property
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Synthesis and Structural Characterization of [Mn(sapn)(H_2O)_2]Br 被引量:1
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作者 黄德光 朱红平 +2 位作者 陈昌能 陈峰 刘秋田 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2002年第1期64-66,共3页
The crystal structure of the title compound [Mn(sapn)(H2O)2]Br (H2sapn = N,N?bis-(salicylidene)-1,3-diaminopropane) with formula C17H18N2O4MnBr and Mr = 449.18 has been determined by X-ray diffraction. The crystal is ... The crystal structure of the title compound [Mn(sapn)(H2O)2]Br (H2sapn = N,N?bis-(salicylidene)-1,3-diaminopropane) with formula C17H18N2O4MnBr and Mr = 449.18 has been determined by X-ray diffraction. The crystal is triclinic with space group P , a = 7.777(1), b = 10.459(2), c = 11.96(3), = 78.22(1), =75.16(8), = 86.80(5)? V = 919(3)3, Dc = 1.631g/cm3, F(000) = 456, = 2.917 cm-1 and Z = 2, with R = 0.0428 and wR = 0.1092 for 2427 reflections (I > 2s(I)). Two nitrogen and two oxygen atoms from the sapn group chelate to the MnⅢ ion, forming a distorted octahedral geometry together with two coordinated water molecules. A bromide anion exists outside as a counter ion. 展开更多
关键词 MANGANESE crystal structure salicylideneiminate schiff base
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Hydrothermal Synthesis, Crystal Structure and Magnetic Property of a Novel Mixed Valence Decatungstate: [Cu(2,2′-bipy)_2]_2Na_2W_6~VW4^(VI)O_(30)·2H_2O 被引量:1
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作者 李涛海 吕健 +1 位作者 高水英 曹荣 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第1期57-62,共6页
A novel Cu(II)-2,2'-bipy-supported (bipy = bipyridine) mixed valence decatungstate, [Cu(2,2'-bipy)2]2Na2W6^VW4^VIO30·2H2O 1, has been synthesized and structurally characterized by X-ray analysis. The crys... A novel Cu(II)-2,2'-bipy-supported (bipy = bipyridine) mixed valence decatungstate, [Cu(2,2'-bipy)2]2Na2W6^VW4^VIO30·2H2O 1, has been synthesized and structurally characterized by X-ray analysis. The crystal of 1 is of triclinic, space group P1^- with a= 10.9393(10), b = 12.0492(2), c = 12.3783(2)A, a = 80.631(10), β= 70.226(10), γ= 72.329(9)^o, V = 1459.64(4)A^3, Z = 1, Dc = 3.582 g/cm^3, F(000) = 1404, R = 0.0553 and wR = 0.1242 for 4607 observed reflections (I 〉 2σ(I)). The EPR spectrum of 1 indicates that its unpaired electrons are placed in the dx2-y2 orbital of the ground state of Cun. Furthermore, compound 1 shows an antiferromagnetic interaction. 展开更多
关键词 crystal structure DECATUNGSTATE mixed valence magnetic property
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Hydrothermal Synthesis and Structural Characterization of two Hybrid Keggin-based Polyoxometalates 被引量:1
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作者 李兵 郑寿添 杨国昱 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第5期531-536,共6页
Two new hybrid polyoxotungstates, [Co(2,2'-bipy)3][a-H5PW11CoO40]-3H2O 1 and [Fe(2,2'-bipy)3]2[a-HBW12O40]-2.5H2O 2 (2,2'-bipy = 2,2'-dipyridyl), have been hydrothermally synthesized and characterized by IR,... Two new hybrid polyoxotungstates, [Co(2,2'-bipy)3][a-H5PW11CoO40]-3H2O 1 and [Fe(2,2'-bipy)3]2[a-HBW12O40]-2.5H2O 2 (2,2'-bipy = 2,2'-dipyridyl), have been hydrothermally synthesized and characterized by IR, TGA and single-crystal X-ray structural analyses. The results of X-ray crystallography analyses exhibit that 1 consists of one a-Keggin anion [a-H5PW11CoO40]2- and one isolated [Co(2,2'-bipy)3]2+ complex, while 2 is constructed from one a-Keggin anion [a- HBW12O40]4- and two isolated [Fe(2,2'-bipy)3]2+ cations. The data for 1: orthorhombic system, space group Pbcn, a = 16.062(6), b = 27.278(10), c = 16.951(6)A, V = 7427(5)A3 and Z = 4; and those for 2: triclinic system, space group P1, a = 13.787(3), b = 17.857(5), c = 18.918(5)A, a = 88.009(12), β = 72.768(10), γ = 74.935(10)°, V = 4291(2)A3 and Z = 2. 展开更多
关键词 POLYOXOMETALATES hydrothermal synthesis Keggin structure
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Synthesis and Structural Characterization of a New Polyoxovanadium Borate: (H_3NCH_2CH_2NH_3)_4[(VO)_6(B_(10)O_(22))_2]·(H_3O)_7 被引量:1
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作者 曹彦宁 张汉辉 +4 位作者 黄长沧 孙玉希 陈义平 郭文军 张凤利 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第5期525-530,490,共7页
The title compound (H3NCH2CH2NH3)4[(VO)6(B10O22)2]·(H3O)7 1 has been synthe- sized by the hydrothermal method and determined by X-ray crystallography. Crystallographic data: monoclinic, space group C2/c, a = 20.2... The title compound (H3NCH2CH2NH3)4[(VO)6(B10O22)2]·(H3O)7 1 has been synthe- sized by the hydrothermal method and determined by X-ray crystallography. Crystallographic data: monoclinic, space group C2/c, a = 20.250(4), b = 13.448(3), c = 21.655(4) ?, β = 97.05(3)°, Mr = 851.74 (C4H30.5B10N4O28.5V3), V = 5852(2) ?3, Z = 8, Dc = 1.933 g/cm3, μ = 1.057 mm-1, F(000) = 3436, R = 0.0500 and wR = 0.1442 for 4511 observed reflections with I > 2σ(I). The structure con- sists of [(VO)6(B10O22)2]15- cluster anions that have a central band of six trans-edge-sharing VO5 square pyramids capped by two [B10O22]14- polyborate ligands. Other characterizations are also describ- ed by elemental analysis, IR spectrum and thermal analysis. 展开更多
关键词 polyoxovanadium borate hydrothermal synthesis crystal structure
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Comparing the Structures of Two Allomorphic Polyoxotungstates and the Difference in Weak Interactions by Thermal-dependent 2D-COS IR to Identify
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作者 刘婷玉 陈义平 +3 位作者 黄晓辉 陈宁 黄梦梦 孙燕琼 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2015年第11期1665-1674,共10页
A three-dimensional (3D) Keggin-type heteropolytungstate{Zn(phen)3}3[ZnW12O40]·9H2O 1 (phen = 1,10-phenanthroline) has been synthesized through a conventional hydrothermal synthesis and was characterized by... A three-dimensional (3D) Keggin-type heteropolytungstate{Zn(phen)3}3[ZnW12O40]·9H2O 1 (phen = 1,10-phenanthroline) has been synthesized through a conventional hydrothermal synthesis and was characterized by X-ray single-crystal diffraction analysis, X-ray powder diffraction (XRD), IR, UV-DRS, thermogravimetric analysis (TGA), thermal-dependent 2D-IR correlation spectroscopy (2D-COS IR) and Raman spectrum. Crystal data for compound 1: trigonal system, space group R3 with a = b = 25.268(4), c = 17.462(5) A, ), = 120°, V= 9655(4) A3 and Z = 3. Compound 1 is allomorphic to {Co(phen)3}3[CoW12O40]·9H2O 2, which has been reported by Feng Chai et al. In compound 2, its prominent feature is that the decisive role of water molecules (O-H…O) builds a 3D supramolecular structure. However, in the structure of compound 1, the interlayer space is filled by Zn(phen)3]2+ cations which linked the layers via C-H…O hydrogen bonding interactions to construct a three-dimensional framework. Two compounds are different in weak interactions, so we identify them by Thermal-dependent 2D-COS IR. Moreover, the fluorescence of compound 1 was also described. 展开更多
关键词 Keggin-type polyoxotungstates hydrothermal synthesis thermal-dependent 2D-IR correlation spectroscopy Raman spectra luminescence
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Microstructural Characteristics of Hydrothermally Synthesized LiFePO_4 and Relevant Impacts on the Electrochemical Performance
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作者 付正伟 关翔锋 +2 位作者 李莉萍 李广社 郑菁 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第7期975-986,共12页
Phospho-olivine LiFePO4 has been prepared using a facile hydrothermal method by optimizing the reaction temperatures. Structural and morphological properties of the as-prepared LiFePO4 powders are systematically chara... Phospho-olivine LiFePO4 has been prepared using a facile hydrothermal method by optimizing the reaction temperatures. Structural and morphological properties of the as-prepared LiFePO4 powders are systematically characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), infrared spectra, UV-vis spectra, and Mossbauer spectroscopy. It is demonstrated that the samples prepared in the temperature range from 160 to 200℃ crystallize in a single phase of phospho-olivine structure. All particles are rod-like, showing dimensions of approximately 150-200 nm in width and 500-600 nm in length with a preferential growth direction of [001]. Within the lattice of LiFePO4 rods, Fe2+ ions partially disorderly occupy the Li+ sites, which increases the cell volume. The electrochemical performance of LiFePO4 is investigated by charge/discharge experiments. It is found that LiFePO4 rods prepared at 200℃ deliver a specific discharge capacity of 147 mAh g-1, which is apparently superior to those prepared at lower reaction temperatures like 160 and 180 ℃This observation is explained in terms of the thinner surface noncrystalline layer and lower level of Fe2+ disorderly occupying the Li+ sites. 展开更多
关键词 electrode materials chemical synthesis microstructure X-ray diffraction transmission electron microscopy Mossbauer spectroscopy
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Synthesis and Structural Characterization of Cu(pic)_2[CO(NH_2)_2]_2 and (picH_2)_2[Cu(pic)_2(SCN)_2]
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作者 郭光华 杨春 +5 位作者 周国伟 郭国聪 王明盛 蔡丽珍 吴阿青 黄锦顺 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2004年第3期282-287,共6页
Two new compounds Cu(pic)2[CO(NH2)2]2 1 and (picH2)2[Cu(pic)2(SCN)2] 2 were prepared from the reaction of picolinic acid and copper(II) per-chlorate by using carbamide to adjust pH = 4 in the preparation of compound 1... Two new compounds Cu(pic)2[CO(NH2)2]2 1 and (picH2)2[Cu(pic)2(SCN)2] 2 were prepared from the reaction of picolinic acid and copper(II) per-chlorate by using carbamide to adjust pH = 4 in the preparation of compound 1 and KSCN to adjust pH = 6 in the preparation of 2. Crystal data for 1: monoclinic system, space group P21/n with a = 7.441(1), b = 14.291(2), c = 7.790(1) ? b = 95.855(2), V = 824.0(2) ?, Dc = 1.724 g/cm3, F(000) = 438, C14H16N6O6Cu, Mr = 427.87, m(MoKa) = 1.375 mm-1, Z = 2 and the final R = 0.0365 for 1164 observed reflections. Crystal data for 2: monoclinic system, space group P21/c with a = 9.8237(3), b = 10.0409(3), c = 14.5867(2) ? b = 104.190(2), V = 1394.91(6) ?, Dc = 1.595 g/cm3, F(000) = 686, C26H20N6O8S2Cu, Mr = 672.14, m(MoKa) = 0.994 mm-1, Z = 2 and the final R = 0.0442 for 1651 observed reflections. The Cu(II) atom in both 1 and 2 has a 4+2 elongated octahedral environment with the pic ligands locating on the equatorial plane, and carbamide and SCN occupying the axial sites, respectively. In compound 2, there also exist two protonated picolinate cations for charge balance. 展开更多
关键词 picolinic acid transition metal crystal structure hydrogen bond
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Synthesis and Structural Characterization of a Cyano-bridged 1-D Lanthanum(Ⅲ)-iron(Ⅲ) Complex [La(DMSO)_5(H_2O)](μ-CN)_2[Fe(CN)_4]·H_2O
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作者 陈文通 郭国聪 +3 位作者 蔡丽珍 陈惠芬 徐刚 黄锦顺 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第10期1239-1242,共4页
ABSTRACT A new lanthanumm-ironm complex [La(DMSO)5(H2O)](μ-CN)2[Fe(CN)4]·H2O 1 (DMSO = dimethylsulfoxide) has been prepared by a facile approach, ball-milling method, and characterized by X-ray diffrac... ABSTRACT A new lanthanumm-ironm complex [La(DMSO)5(H2O)](μ-CN)2[Fe(CN)4]·H2O 1 (DMSO = dimethylsulfoxide) has been prepared by a facile approach, ball-milling method, and characterized by X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 9.7125(3), b = 21.5336(7), c = 14.3804(5)A, β = 93.242(3)°, C16H34FeLaN60O7S5, Mr= 777.55, V = 3002.8(2)A^3, Z = 4, Dc = 1.720 g/cm^3, S = 1.053, μ(MoKα) = 2.278 mm^-1, F(000) = 1564, R = 0.0490 and ωR = 0.1270. The crystal structure analysis of 1 reveals a slightly distorted squareantiprism eighffold-coordinated La(Ⅲ) ion and a 1-D zigzag chain structure extending through the Fe-CN-La-NC-Fe linkages. The [La(DMSO)5(H2O)](μ-CN)2[Fe(CN)4] species are held together via hydrogen bonds to form a three-dimensional framework. 展开更多
关键词 crystal structure CYANO-BRIDGED lanthanum complex Prussian blue
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DFT Study on the Electronic and Structural Properties of ReO_5^(-/0) Clusters
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作者 陈文杰 刘文彬 +2 位作者 章晓斌 章永凡 黄昕 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第9期1357-1364,共8页
The electronic and structural properties of ReO5 and ReO5 clusters are investigated using density functional theory (DFT) calculations. The lowest energy structures for both the anionic and neutral clusters are dete... The electronic and structural properties of ReO5 and ReO5 clusters are investigated using density functional theory (DFT) calculations. The lowest energy structures for both the anionic and neutral clusters are determined, and the corresponding photoelectron spectrum is simulated. Our results show that ReO5 can be described as an unusual peroxo molecule, Re(O)3(η2-O2) , while ReO5 is found to be exhibiting the O2 o radical character. Molecular orbital analyses and spin density analyses are performed to elucidate the chemical bonding and the electronic and structural properties in these two rhenium oxide clusters. 展开更多
关键词 density functional theory (DFT) Re7+ peroxo complexes alkene epoxidation
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Synthesis, Crystal Structure and Quantum Chemistry Calculation of a Bis(dafone) Di(dmf) Copper(Ⅱ) Complex
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作者 任永刚 陈之荣 +3 位作者 李浩宏 赵斌 黄长沧 李俊篯 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第5期568-572,492,共6页
The title compound [Cu(dafone)2(DMF)2]?2ClO4 1 (dafone = 4,5-diazafluoren- 9-one, dmf = N,N?-dimethyl formamide) was synthesized by the reaction of Cu(ClO4 )2 and dafone in DMF solution at room temperature with pH = 3... The title compound [Cu(dafone)2(DMF)2]?2ClO4 1 (dafone = 4,5-diazafluoren- 9-one, dmf = N,N?-dimethyl formamide) was synthesized by the reaction of Cu(ClO4 )2 and dafone in DMF solution at room temperature with pH = 3.0. The single-crystal X-ray analysis has revealed that 1 crystallizes in monoclinic, space group P21/n with a = 8.4853(8), b = 13.1520 (14), c = 14.3866(12) ?, β = 102.629(3)o, V = 1566.7(3) ?3, C28H26Cl2CuN6O12, Mr = 773.00, Z = 2, Dc = 1.639 g/cm3 , F(000) = 790, μ = 0.942 mm-1, the final R = 0.0438 and wR = 0.1214 for 3165 obser- ved reflections with I > 2σ(I). X-ray analysis shows that compound 1 has unsymmetric chelation of dafone with one Cu–N bond being much longer than the other. Coordination geometry of Cu is a highly distorted octahedron and the whole structure is stabilized by π-π stacking and static attractive forces from [ClO4]- anions. Based on the crystal data, quantum chemistry calculation at the DFT/ B3LPY level was used to reveal the electronic structure of 1. 展开更多
关键词 Cu(II) complexes dafone unsymmetric chelation quantum calculation
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Hydrothermal Assembly and Structural Characterization of a Novel 3D Coordination Polymer: [Cd_2Zn(BTC)_2(H_2O)_4]_n·2nH_2O
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作者 陈建新 刘世雄 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第1期3-3,共1页
A hydrothermal reaction of 1,3,5-benzene-tricarboxylic acid (H3BTC) with cad- mium acetate, zinc acetate and pyridine led to the formation of pink crystals of [Cd2Zn(BTC)2- (H2O)4]n?2nH2O 1. Single-crystal X-ray dif... A hydrothermal reaction of 1,3,5-benzene-tricarboxylic acid (H3BTC) with cad- mium acetate, zinc acetate and pyridine led to the formation of pink crystals of [Cd2Zn(BTC)2- (H2O)4]n?2nH2O 1. Single-crystal X-ray diffraction analysis has revealed that 1 (Cd2ZnC18H18O18) crystallizes in the monoclinic system, space group C2/c with a = 19.4328(7), b = 7.1420(3), c = 18.0426(5) ?, β = 118.035(1)o, V = 2210.3(1) ?3, Mr = 812.49, Dc = 2.442 g/cm3, Z = 4, μ(MoKα) = 3.081 mm-1 and F(000) =1584. A total of 10735 reflections were collected, of which 2544 were unique. The structure was refined to R = 0.0200 and wR = 0.0603 for 2388 observed reflections with I>2σ(I). The crystal structure consists of cadmium(II)/zinc(II) carboxylates of BTC as well as coordination and discrete water molecules. Extension of the coordination geometry around three metal centers (Cd(1), Cd(2) and Zn(1)), two BTC3- ligands and four coordinated water molecules generates a three-dimensional coordination polymer. 展开更多
关键词 hydrothermal reaction coordination polymer 1 3 5-benzene-tricarboxylic acid cadmium complex ZINC
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Syntheses and Structural Characterizations of a Series of Capped Keggin Derivatives
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作者 姜琦斐 杨文斌 +1 位作者 吴小圆 卢灿忠 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2014年第11期1703-1712,共10页
Hydrothermal reactions of Na2MoO2·2H2O and NH4VO3(or V2O5) with appropriate reducing agents such as organic amines, NH2OH·HCl and Mo(CO)6 gave rise to the formation of a series of capped Keggin derivativ... Hydrothermal reactions of Na2MoO2·2H2O and NH4VO3(or V2O5) with appropriate reducing agents such as organic amines, NH2OH·HCl and Mo(CO)6 gave rise to the formation of a series of capped Keggin derivatives, [N(CH3)4]2Na3(NH4)2[(V^VO4)Mo^VI8V^IV4O36(V^IVO)2]·-13H2O(1), [NH4]7[(V^VO4)Mo^VI8V^IV4O36(V^IVO)2]·7H2O(2), [HN(CH2CH2)3NH][(PO4)Mo^V3Mo^VI9O36(V^IVO)2]·-3[N(CH2CH2)3N]·(en)·4.5H2O(3) and [HNH2OH][NH4]2[(V^VO4)Mo^VI8V^IV4O36(V^IVO)4]·24H2O(4). Single-crystal X-ray diffraction analysis revealed that the anions in 1-3 are two-capped Keggin derivatives with characteristic trans vanadium-oxygen caps, whereas the heteropoly anion in 4 is a tetra-capped α-Keggin derivative with characteristic vanadium-oxygen caps on the equatorial plane. 展开更多
关键词 heteropoly polyoxometalates capped Keggin derivatives hydrothermal synthesis and crystal structures
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