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结构化学杂志

杂志介绍

结构化学杂志是由中国科学院主管,中国科学院福建物质结构研究所(福州市闽侯上街高新区海西园,中国科学院海西研究院);中国化学会主办的一本CSCD期刊。

结构化学杂志创刊于1982,发行周期为月刊,杂志类别为化工类。

结构化学杂志

CSCD期刊 SCI期刊

  • 主管单位:中国科学院

  • 主办单位:中国科学院福建物质结构研究所(福州市闽侯上街高新区海西园,中国科学院海西研究院);中国化学会

  • 国际刊号:0254-5861

  • 国内刊号:35-1112/TQ

  • 发行周期:月刊

  • 《结构化学》编辑部约稿公告

    关键词: 编辑部  

    过去的一年《结构化学》取得不少进步和成绩,本刊编辑部编委及编辑们感谢广大作者读者对本刊的支持和关爱。我们将在今后的若干年里,继续奖励优秀论文作者;奖励优秀审稿专家;继续免费发表优秀综述论文。望广大作者、读者积极投稿,并尽可能多引用本刊的文献。

  • DFT Study of Oxygenated Organic Pollutants Catalyzed by Molybdenum Oxides: Comparison of Reaction Mechanisms of MoO_x + HCHO(x = 1, 2, 3)

    关键词: reaction  mechanism  formaldehyde  elimination  molybdenum  oxides  addition  barrier  energy  

    The reaction mechanisms between formaldehyde and MoOx(x = 1, 2, 3) have been studied thoroughly in this paper. Five reaction pathways were found in three reactions(reactions Ⅰ to Ⅲ) through studying the mechanisms of MoOx(x = 1, 2, 3) catalyzing formaldehyde. Different products were obtained from three reactions. O...

  • Study on the Physical and Dissociation Properties of Disulfur Dichloride under Electric Fields

    关键词: disulfur  dichloride  density  functional  theory  external  electric  field  spectra  dissociation  

    Disulfur dichloride is a hazardous substance, which is irritating to the eyes. It is significant to study the physical and dissociation properties under external electric fields. The bond length, energy, dipole moment, orbital energy level distribution, infrared spectra and dissociation properties of disulfur dichlor...

  • Computational Studies of Toluene, Methyl Ethyl Ketone, Lubricating and Their Blends: a Combination of Density Functional Theory and Molecular Dynamics

    关键词: solvent  dewaxing  molecular  simulation  density  functional  theory  dynamics  

    The microstructure and intermolecular interaction of toluene(TOL), methyl ethyl ketone(MEK), lube oil, TOL-MEK solvents, and TOL-MEK-oil solutions were studied by molecular simulation. Some simulation results agree well with the experiment, which suggests that the simulation method we adopted is a powerful tool to ob...

  • Crystal Engineering of Co(Ⅱ) Metal-organic Frameworks Based on the Hydrolysis Product of Letrozole and Coligands

    关键词: letrozole  frameworks  hydrolysis  magnetic  property  coligand  

    The cyanide groups of letrozole(1-[bis(4-cyanophenyl)methyl]-1,2,4-triazole) were hydrolyzed into the carboxylic groups under alkaline conditions. Then the hydrolysis product(1-[bis(4-carboxylphenyl)methyl]-1,2,4-triazole, H2ltzda) reacted with Co(NO3)2·6H2O in the presence of different bipyridl-typed ligands under h...

  • A New Two-dimensional Cd(Ⅱ) Complex Assembled by 1,3,5-Benzenetricarboxylic Acid and 3-(2-Pyridyl)pyrazole

    关键词: coordination  polymer  synthesis  crystal  structure  cadmium  complex  natural  bond  orbital  

    A new 2D coordination polymer, {[Cd5(BTC)2(L)4(H2O)2]n·2H2O}n(1, H3BTC = 1,3,5-benzenetricarboxylic acid, HL = 3-(2-pyridyl)pyrazole) was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, IR, TGA, fluorescence spectrum and elemental analysis techniques. Compl...

  • Synthesis and Characterization of Aryl Acylguanidines and Their Copper(Ⅱ) Complexes

    关键词: aryl  acylguanidine  complex  crystal  structure  ligand  

    A series of eight N-mono-substituted aryl acylguanidines L1~8 were synthesized from the reactions of their parent acylthioureas and respective primary amines, including five R1C(O)N=C(NHR2)2 with balanced arms(denoted as R1–R2–R2: Ph–Ar’–Ar’, L1(1);Ph–Ar’’–Ar’’, L2(2);1-Naph–Ar’–Ar’, L3(3);1-Naph–Ar...

  • Two Cu(Ⅱ) Complexes with Hydrolyzed Nicotinamide Ligand: Crystal Structures and Bioactivities

    关键词: complexes  hirshfeld  surface  analysis  crystal  structures  bioactivities  

    Two Cu(Ⅱ) complexes of [Cu(2,6-DPC)(Hnta)(H2O)]·H2O(2,6-DPC = 2,6-pyridinedicarboxylic-carboxylate, Hnta = nicotinic acid) and [Cu2(2,4-D)4(Hnta)2](2,4-D = 2,4-dichlorophenoxyacetic-carboxylate) were synthesized and successfully obtained as single crystals in this paper. The supramolecular structures of the complexe...

  • Auxiliary Ligand Oriented CdⅡ-flexible Dicarboxylic Acid Coordination Frameworks:Syntheses, Structures and Properties

    关键词: coordination  framework  auxiliary  ligand  structure  property  

    Two different CdⅡ coordination frameworks [Cd(L1)(L2)]∞(1) and [Cd(L1)-(L3)(H2O)]∞(2) based on a flexible dicarboxylic acid ligand were obtained by introducing two different nitrogen heterocyclic auxiliary ligands(L1 = 3,3’-[1,3-benzenebis(carbonylimino)]bi(benzoate), L2 = 1,3-bi(4-pyridyl)propane, L3 = 4,4’-bip...

  • A New 1D Iodoargentate Chain Based on Heptameric Ag7I13 Building Units Templated by Transition-metalcomplex Cation: Structure, Fluorescence and Visible Light Responding Photocatalytic Property

    关键词: hybrid  iodoargentate  photocatalytic  degradation  

    Using transition-metal-complex cation as the structure-directing agent, a novel one-dimensional(1D) iodoargentate-based hybrid, namely, {[Co(2,2’-bipy)3]2(Ag7I11)·3H2O}n(1) has been synthesized and structurally characterized. The interesting 1D(Ag7I11)n4n- chain of 1 is constructed from a heptameric Ag7I13 secondary...

  • Aromatic Multicarboxylate Ligands Tuned One-and Three-dimensional Zn(Ⅱ) Coordination Polymers Based on 3-(1H-pyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole

    关键词: coordination  polymer  2  aromatic  multicarboxylate  luminescence  

    Two aromatic multicarboxylate ligands tuned Zn(Ⅱ) coordination polymers, namely, {[Zn0.5(H2L)(tp)0.5(H2O)]H2O}n(1) and {[Zn2(HL)(btc)(H2O)]H2O}n(2)(H2L = 3-(1 Hpyrazol-4-yl)-5-(pyridin-3-yl)-1,2,4-triazole, H2tp = terephthalic acid;H3 btc = 1,3,5-benzenetricarboxylic) have been synthesized. Their structures were cha...

  • Synthesis, Crystal Structure and Anti-breast Cancer Activity of ((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-Methylbenzenesulfonate

    关键词: heterocycles  crystallography  anticancer  activity  

    The new heterocycle compound ((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate (1), designed using((3R,5S)-5-(2,4-difluorophenyl)-5-iodotetrahydrofuran-3-yl)methyl isobutyrate(2) as the start material, was successfully obtained via multiple synthesis...

  • Synthesis, Crystal Structure and Antitumor Activity of 4-(5-(2,6-Difluorophenyl)-1,3,4-oxadiazol-2-ylthio)-2-(trifluoromethyl)thieno[2,3-d]pyrimidine

    关键词: thienopyrimidine  1  3  fluorinated  compound  crystal  structure  antitumor  activity  

    The title compound 4-(5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-ylthio)-2-(trifluoromethyl)thieno[2,3-d]pyrimidine(C15H5F5N4OS2, Mr = 416.35) was designed and synthesized as antitumor agent, and its structure was determined by 1H NMR, 13C NMR, MS, elemental analysis and single-crystal X-ray diffraction. The crystal be...

  • Synthesis, Crystal Structure and DNA-Binding Property of a Mn(Ⅱ) Complex Based on 5-(Tri-fluoromethyl)pyridine-2-carboxylic Acid

    关键词: acid  crystal  structure  dna  fluorescence  spectra  

    A new complex Mn(Htpc)2(H2O)2(1, Htpc = 5-(trifluoromethyl)pyridine-2-carboxylic acid) has been synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. 1 belongs to triclinic system, space group P■ with a = 5.0885(10), b = 6.5574(13), c = 14.016(3) ?, β = 90.67(3)o, V = 436....

  • Synthesis, Crystal Structure, Herbicidal Activity and Docking Study of 4-Cyclopropyl-3-((4-fluorobenzyl)sulfonyl)-5-methyl-4H-1,2,4-triazole

    关键词: synthesis  crystal  structure  biological  activities  docking  

    The title compound 4-cyclopropyl-3-((4-fluorobenzyl)sulfonyl) 5-methyl-4 H-1,2,4-triazole(C13H14FN3O2S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analysis and X-Ray diffraction. It crystallizes in monoclinic system, space group P21/c with a = 8.4920(17), b = 14.004(3), c = 11.349(2) ?,...

  • Crystal Structures and DNA Binding Properties of 2-Naphthoxyacetic Acid Cu(Ⅱ) Complexes

    关键词: acid  1  dna  binding  spectrum  

    Two new copper complexes based on 2-naphthoxyacetic acid ligand, namely [Cu(L)2(CH3CN)]2(1) and [Cu(L)(1,10-phen)2](2), where L = 2-naphthoxyacetic acid and 1,10-phen = 1,10-phenanthroline, were obtained by hydrothermal reaction and characterized by single-crystal X-ray diffraction. The binuclear complex 1 and mononu...

  • Metal-induced Coordination Networks Using a C2v-based Hexacarboxylate Ligand:Syntheses, Structures and Properties

    关键词: syntheses  structures  photoluminescence  properties  

    Metal-organic frameworks(MOFs), consisting of metal, anion and organic ligands, have attracted much attention. The structure of MOFs is affected by various factors. To explore the effects of metal ions, we synthesized six complexes, namely {[Me2NH2][Zn4(H2L)(L)]·2 H2O·2 DMF}n(1), {[Me2NH2]2[Cd2(L)]·2H2O}n(2), {[Me2NH...

  • Synthesis and Characterization of a New Barium Aluminoborate, Ba2Al4B6O17

    关键词: ba2al4b6o17  borate  synthesis  diffraction  crystal  structure  

    A new barium aluminoborate, Ba2Al4B6O17, has been synthesized by the hightemperature solution reaction at 780 ℃. The single-crystal XRD analysis shows that it crystallizes in triclinic space group P■ with a = 8.9601(5), b = 9.1835(6), c = 10.6574(7) ?, a = 95.050(6)°, b = 111.569(5)°, g = 90.280(6)°, V = 811.71(9) ...

  • Crystal Structure and Molecular Docking of a Novel 4-(2-Acetonyl-selanyl-benzamido) Benzoic Acid as a Potential Anti-ischemic Stroke Candidate

    关键词: ebselen  derivatives  crystal  structure  molecular  docking  stroke  

    The title compound 4-(2-acetonyl-selanyl-benzamido) benzoic acid was synthesized and its structure was determined by NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n, with a = 5.18537(19), b = 18.9308(7), c = 16.6586(5) ?, b = 95.857(3)°, V = 1626.72(10) ?3, Z = 4,...

  • Synthesis, Structure, and the Second-order Nonlinear Optical Properties of a Borate-carboxylic Acid Compound: KB[L-(-)-C4H4O5]2·H2O

    关键词: synthesis  structure  nonlinear  optical  acid  

    A new organic-inorganic hybrid noncentrosymmetric potassium bis(malic acid)-borates KB(L-(-)-C4H4O5)2·H2O was synthesized by solution method. It was characterized by elemental analysis, FT-IR, TGA and single-crystal X-ray crystallography. It crystallizes in the monoclinic space group P21/c with a = 5.546(6), b = 11.9...

  • BiIO4 Nanoflakes for the Degradation of Phenol under Simulated Solar Light Irradiation

    关键词: biio4  nanoflakes  photocatalytic  

    BiIO4 nanoflakes were successfully prepared through a facile hydrothermal method. The as-prepared BiIO4 was characterized by scanning electron microscope(SEM), high-resolution transmission electron microscopy(HRTEM), X-ray diffraction(XRD), energy-dispersive spectroscopy(EDS) and ultraviolet visible diffuse reflectan...

  • 作者投稿前的声明

    关键词: 投稿  

    尊敬的作者:论文的原创性是科学诚信重要体现,为了确保《结构化学》期刊所发表的论文全为原创性论文,本刊编辑部将采取编辑,审稿人审阅查新,作者自己三方面共建工作。为此,请作者在投稿前必须进行对该稿的数据进行(如果之前的投稿未,请在修改时再一次),并且要求作者把结果报送给本刊。

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