结构化学杂志

Synthesis and Crystal Structure of N, N″, N″-Tris- （2-oxynaphthalidene）-tris-（2-iminoethyl） Amine

关键词: and  crystal  strong  with  space  group  total  its  the  the  

N, N'', N''-Tris-(2-oxynaphthalidene)-tris-(2-iminoethyl) amine (TOTIA) has been synthesized and characterized by X-ray crystallography, and its crystal is of monoclinic, space group P21/c with a = 6.0158(5), b = 16.3851(2), c = 31.6650(3) (A), β = 90.867(2)o, V = 3120.8(5) (A)3, C39H36N4O3, Mr = 608.72, Dc = 1.296 g...

Synthesis and Crystal Structure of a Dinuclear Cu（Ⅱ）Complex with Tridentate Schiff Base and Azido Bridge

关键词: schiff  with  crystal  and  bridge  complex  system  space  group  the  the  unit  new  was  for  are  ani  in  is  

A new dinuclear copper(Ⅱ) complex ([Cu(C12H17N2O)(N3)]2, C24H34Cu2N10O2) has been synthesized and characterized by X-ray structure determination. It crystallizes in the monoclinic system, space group P2t/C with α = 18.529(4), b = 10.933(2), c=14.534(3)A, β=111.07(3)°, V=2748(1) A^3, Z= 4, Mr = 621.69, F(000) = 1288,...

Study on the secondary structure and bioactivities of Luffaculin 1

关键词: 生物活性  化学结构  次要结构  抗肿瘤活性  luffaculin  药物  

The N-terminal sequence of Luffaculin 1 was determined to be Asp-Val-Ser-Phe-Ser-. The CD spectrum of Luffaculin 1 indicated that Luffaculin 1 contains the 37.1% α-helix, 33.4% β-sheet,and 29.5% random coil. N-glycosidase activity of Luffaculin 1 against animal rRNA is observed. The anti-tumor activity of Luffaculin ...

Synthesis and Crystal Structure of a Cyano-bridged Bimetallic Complex K3（TMS）2（H2O）2Cr（CN）6 [TMS = Tetramethylene Sulfone]

关键词: 合成方法  晶体结构  氰基  四亚甲基砜  

The cyano-bridged bimetallic complex K3(TMS)2(H2O)2Cr(CN)6 with three- dimensional microporous structure was synthesized and characterized. The title complex (C14H20CrK3N, Mr = 601.78) crystallizes in monoclinic, space group C2/c with a = 14.357(4), b = 9.331(3), c = 19.180(6)(A), β = 96.754(5)o, V = 2551.6(13) (A)3,...

Spectral Parameters of Nd^3＋ Ion in Nd^3＋：KLu（WO4）2 Crystal

关键词: 钕离子  光谱  分析方法  化学结构  

The spectral parameters of Nd3+ ions in Nd3+:Klu(WO4)2 crystal were calculated based on Judd-Ofelt theory and obtained as follows: for the oscillator strengths Ωλ: Ω2 = 7.5029×10-20 cm2, Ω4 = 7.1837×10-20 cm2 and Ω6 = 3.1189×10-20 cm2; the radiative lifetime is 123 μs; the quantum efficiency is equal to 64.55%; and β...

A Density Functional Theory Study on the Adsorption of CN on Ni（Ⅲ） Surface

关键词: surface  the  cn  ni  

The interaction of cyanide (CN) with different sites on Ni(111) surface is studied by using density functional theory (DPT). Ni19 cluster is used to simulate the surface. The present calculations show that the end-on bonded (through C atom) configuration is much more preferable than the side-on bonded CN or other con...

作者修改稿件时应注意的事项（1）

Theoretical Study of the Isomerization Reaction of 1-3 H Transfer on Formamidine Substituted by Halogen

关键词: 异构化反应  氢转移反应  甲脒  卤素  生物活性  生物合成工艺  嘌呤  抗生素  

The ab initio method has been used to study the 1-3 H transfer reaction on formamidine substituted by halogen. The calculation results show that the substituted halogen has two effects on the 1-3 H transfer reaction: decreasing the activation energy and stabilizing the C=N double bond owing to the conjugative effect ...

Synthesis and Crystal Structure of N-methyl- 9- （4-bromophenyl）-1,2,3,4,5,6,7,8,9,10- decahydroacridine- 1,8-dione under Microwave Irradiation

关键词: 晶体结构  合成方法  2  3  4  5  6  7  8  9  微波辐射法  

The crystal structure N-methyl-9-(4-bromophenyl)-1,8-dioxo-1,2,3,4,5,6,7,8,9,10- decahydroacridine(C20H20BrNO2) was determined by single-crystal X-ray diffraction analysis. It belongs to P21/n space group, with a = 10.7999(18), b = 13.845(3), c = 11.4031(3) (A), β = 99.324(4)°, Dc = 1.525 g/cm3, Z = 4, λ = 0.71070(A)...

Synthesis and Crystal Structure of a Novel Three-dimensional Cu（Ⅱ） Compound {[Cu（2,2＇-bipy）（ C7H4O5S）（H2O）2]·H2O}n

关键词: crystal  and  framework  network  with  space  group  final  the  acid  the  was  911  for  via  is  

The title compound, {[Cu(2,2'-bipy)( C7H4O5S)(H2O)2]·H2O}n?20(2,2'-bipy = 2,2'-bipyridine), was synthesized by the hydrothermal reaction of Cu(NO3)2.3H2O, 2,2'-bipyridine and 2-sulphobenzoic acid, and structurally characterized by single-crystal X-ray diffraction analysis. The crystal is of triclinic, space group P1^...

Surface Electrostatic Potentials of Polychlorinated Dibenzofurans and Their Applications inQuantitative Structure-toxicity Relationships

关键词: 静电学  聚氯化氧芴  化学结构  毒性  环境污染  

Polychlorinated dibenzofurans (PCDFs) represent an important kind of serious pollutant. They are highly toxic and persistent in environment. In this paper, geometrical optimizations and subsequent calculations of electrostatic potentials (ESPs) on molecular surface have been performed for all 135 PCDF congeners at th...

Studies on the Oxazaborolidine-catalyzed Enantioselective Reduction of 3-Morpholin-4-yl- 1-phenyl- 1- propanone with Density Functional Theory

关键词: 密度泛函理论  化学结构  量子化学  

Density functional theory (DFT) has been applied to study the enantioselective reduction of 3-morpholin-4-yl-1-phenyl-1-propanone with borane catalyzed by (S)-4-benzyl-5,5- diphenyl-1,3,2-oxazaborolidine at the B3LYP/6-31G* level. All molecular species involved in the four reaction steps have been fully optimized and...

Spectral Parameters of Nd^3＋ inthe Nd^3＋：GdMgB5O10 Crystal

关键词: 光谱分析法  钕离子  固体激光器  化学结构  

The absorption and emission spectra of Nd3+:GdMgB5O10 crystal were inves- tigated. Based on Judd-Ofelt theory the three parameters of oscillator strength were obtained as follows: Ω2 = 2.099×10-20 cm2, Ω4 = 4.599×10-20 cm2 and Ω6 = 5.139×10-20 cm2. The fluorescence branch rations were also obtained: β1 = 0.424, β2 = ...

作者修改稿件时应注意的事项（2）

Synthesis and Crystal Structure of a Cyano-bridged Bimetallic Complex [La（betaine）2（H2O）6Fe（CN）6]·2H2O

关键词: crystal  complex  and  network  space  group  with  atom  form  the  ion  one  is  in  

The title complex [La(betaine)2(H2O)6Fe(CN)6](2H2O (betaine = (CH3)3NCH2CO2) has been synthesized and characterized by X-ray single-crystal structure analysis. The crystal crystallizes in monoclinic, space group P21/n with a = 15.793(5), b = 8.927(3), c = 22.257(7) (A), β = 110.147(5)°, C16H38FeLaN8O12, Mr = 729.31, ...

Hydrothermal Synthesis and Characterization of a Novel Organically-templated Tungsten Heteropolyacid with a Microporous Structure

关键词: 有机模板  钨  微多孔结构  晶体结构  金属磷酸盐  化学结构  

A microporous organically-templated tungsten heteropolyacid, (C2N2H10)2[H2P2W18O62]·8H2O, with a new type was hydrothermally synthesized by using ethylenediamine as the structure-directing agent. Its structure was determined by single-crystal X-ray diffraction analysis. Crystal data: monoclinic, space group P21/c, a ...

投稿须知（一）

Preparation and Crystal Structure of Paeonol

关键词: 晶体结构  芍药醇  中药  化学结构  抗菌特性  

Paeonol was prepared by the extraction method from Moutan Cortex. Its crystal struc- ture was determined by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic sys-tem, space group P21/c with a = 6.724(4), b = 8.792(6), c = 14.689(10) (A), β = 100.138(11)o, V = 854.8(10) (A)3, Mr = 166.17, Z...

Synthesis and Crystal Structure of 3-Benzyl-5-cyclohexylamino-6-pheny1-3,6-dihy dro- 1,2,3- triazolo[4,5-d]pyrimidin- 7-one

关键词: 合成方法  晶体结构  2  生物活性  

The title compound 3-benzyl-5-cyclohexylamino-6-phenyl-3,6-dihydro-1,2,3-triazolo[4,5-d]pyrimidin-7-one (C231-124N6O, MR=400.48) has been synthesized by means of tandem aza-Wittig reaction, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P2I...

Synthesis and Molecular Structure of a C-iso- Butyl-cavitand Bowl with Trimethyl and Methylol Groups

关键词: 三甲基色氨酸  羟甲基  分子结构  斜方晶  取代反应  主体化合物  超分子化学  碳氧键  

A C-iso-butyl-cavitand bowl with trimethyl and methylol groups was isolated from the acetoxymethyl hydrolysis of mono-methylbromo-cavitand in THF. The molecular structure of the present cavitand compound was determined by single-crystal X-ray diffraction. The compound (C56H70N2O9) crystallizes in orthorhombic, space ...

Synthesis and Crystal Structure of a Novel Tetranuclear Manganese（Ⅱ）Complex with a Tripodal Peptide Ligand

关键词: with  and  crystal  complex  system  space  group  final  the  are  atom  the  its  was  for  in  

The title complex, [Mn2(O-Py3A)(DPK-CH30)(CH3OH)]2·2ClO4.4CH3OH (C64H70Cl2-Mn4N12O22, Py3AH=N-(bis(2'-pyridyl)methyl)-2-pyridinecarboxamide, DPK = di-2-pyridyl ketone)has been synthesized and its crystal structure was determined by X-ray diffraction. It crystallizes in the monoclinic system, space group P21/n with a=...

投稿须知（二）

Synthesis andCrystal Structure of a New Nickel（Ⅱ） Complex with Unsymmetric Quadridentate Schiff Base Containing Oxime

关键词: with  complex  schiff  new  absolute  crystal  system  strong  space  group  chain  the  and  the  was  for  to  cc  

The title complex, C18H15N3NiO3, has been prepared and characterized by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group Cc with a = 10.939(2), b =22.909(5), c = 6.907(1 )A, β=116.75(3)°, V = 1545.7(5)A, Z = 4, Mr =380.04, F(000) = 784, Dc=1.633g/cm^3 and μ(MoKα) = 1.279mm^-1. The str...

Hydro（solvo）thermal Construction of a Copper Coordination Polymer Involving in Situ Ligand Synthesis： Preparation and Structure of [Cua（bdcO）2（H2O）2]n

关键词: 氢  铜  聚合物  配合体  合成方法  化学结构  n  晶体结构  

A hydro(solvo)thermal reaction of 1,3-benzenedicarboxylic acid (bdcH2) and CuSO4·5H2O produced a coordination polymer [Cu3(bdcO)2(H2O)]1. The alkoxyl-l,3-benzenedicarboxylate trianion (bdcO^3-) found in the final product was in situ generated by the hydroxylation of bdcH2 during the synthesis. Its crystal structure h...

Ab Initio Study on the Anti-HIV Activities of Hydroxyflavones

关键词: 抗艾滋病病毒活性  羟基黄酮  药物  化学键  化学结构  

Flavone and 95 hydroxyflavones have been studied with ab initio method, and their total energies, atomic charges, dipole moments, multipole moments, molecular orbital compositions, orbital energies etc. were obtained. Among them the relationship between total atomic charges and activities against HIV is basically in ...

Structural Characters and Isolated Stability of Phosphorus Polyanions

关键词: 结构特征  稳定性  磷  聚阴离子  振动频率  化学结构  

The optimized geometries at the RHF/6-311++G** level, the relatively stable energy at the MPW1PW91/6-311++G** level and the structural characters of anions have been acquired, indicating the stability is related to the chemical bonding of μ2(P atoms and the distri- bution of negative charges. The configurations of ca...

第五届全国配位化学会议 第一轮通知 诚征会议论文摘要

Hydrothermal Synthesis, Crystal Structure and Thermal Analyses of Pyrazine-2,3-dicarboxylic Acid Bridged Co（Ⅱ） Coordination Polymer of 2 ∞[Co（phen）（μ-L）3／3]·H2O（H2L = Pyrazine-2,3-dicarboxylic Acid）

关键词: crystal  and  acid  complex  analysis  system  strong  phen  space  group  with  atom  form  the  the  are  h2o  via  van  der  

A novel pyrazine-2,3-dicarboxylic acid bridged Co(Ⅱ) phen complex 2∞ [Co-(phen)(μ-L)3/3]·H2O (H2L = pyrazine-2,3-dicarboxylic acid) has been hydrothermally synthesized,and X-ray single-crystal diffraction analysis shows that it crystallizes in the monoclinic system,space group P21/n with a= 11.480(2), b= 11.885(2),...

Influence of Fe203 Impurity on the Crystalline Structure of Cordierite Synthesized from Waste Aluminum Slag

关键词: 氧化铁  晶体结构  堇青石  铝  废物处理工艺  热稳定性  

The influence of Fe203 impurity on the crystalline structure of cordierite synthesized from waste aluminum slag is discussed. XRD and SEM techniques were employed to characterize the crystalline structure and microstructure of each specimen. Philips X'pert plus software was used to determine the lattice parameters of...

《结构化学》编辑部征稿启事

南开化学院—有志青年的选择

南开大学化学学科创建于1921年，1995年成立化学学院。化学学院设有3个系(化学系、材料化学系、化学生物学系)，4个研究所(元素有机化学研究所、高分子化学研究所、新能源材料化学研究所、催化科学与工程研究所)、2个研究中心(分析科学研究中心、理论与计算化学中心)，

前进中的福州大学化学化工学院

福州大学化学化工学院是由已故全国政协副主席、中国科学院院士、福州大学名誉校长、著名化学家卢嘉锡教授于1960年亲自创建的化学化工系的基础上成立的。

QUST—青岛科技大学

关键词: 青岛科技大学  新校区  

青岛科技大学坐落在美丽的半岛城市—青岛。新校区依山傍海，景色秀丽，气候宜人，是工作和生活的好地方。