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。
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。
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
关键词: 编辑部
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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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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....
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) ?,...
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...
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...
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) ...
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,...
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...
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...
关键词: 投稿
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