《结构化学》杂志2019年第06期期刊目录-发表之家

Theoretical Studies on the Aminolysis of Ester:Effects of the Catalysis and Substituent to the Reaction of Methyl Indole-3-acetate with Ammonia

作者：张亮; 陈容; 梁国明刊期：2019年第06期

A comprehensive exploration of the aminolysis mechanism for methyl indole-3-acetate with ammonia is carried out by employing the B3 LYP/6-311++G(d,p), M06-2 X/6-311++G(d,p) and MP2/6-311++G(d,p)//M06-2 X/6-311++G(d,p) levels. Two alterative reaction channels of the concerted and addition/elimination stepwise processe...
A 3D-QSAR Study of HIV-1 Integrase Inhibitors Using RASMS and Topomer CoMFA

作者：仝建波; 秦尚尚; 雷珊; 王洋刊期：2019年第06期

Acquired Immunodeficiency Syndrome(AIDS) is a significant human health threat around the world. Therefore, the study of anti-human immunodeficiency virus(HIV) drug design has become an important task for today’s society. In this paper, a three-dimensional quantitative structure-activity relationships study(3 D-QSAR)...
Composite Electrodeposited Pb02/Co304 on a Ti Substrate as Positive Electrode Materials for a Hybrid Supercapacitor

作者：丹媛媛; 孙园园; 卢晨; 冯伟超; 刘刚; 程小芳; 陈立庄; 程科刊期：2019年第06期

PbO2/Co3O4 composites were prepared on a Ti substrate by means of a composite electrodeposition method in Pb2 plating solution containing dissolved nano-Co3O4 particles.X-ray diffraction(XRD),scanning electron microscopy(SEM),energy dispersive spectrometry(EDS)and transmission electron microscopy(TEM)were used to cha...
Effects of Doping and Oxygen Vacancy Concentrations on Oxygen Ion Migration in SmxCe1-xO2-δ:a DFT+U Study

作者：范红伟; 吴铜伟; 刘媛媛; 卫河转; 安胜利; 贾桂霄刊期：2019年第06期

Influence of doping and oxygen vacancy concentrations on oxygen ion or oxygen vacancy(V)migration energies of SmxCe1-xO2-δ(x=0.0625,0.125,0.25 andδ=0.0625,0.125)systems using a GGA+U method are studied.Calculated results show that advantage migration types change from V→O2-to O2-→as x andδincrease.For V→O2-migrati...
Two New d10 Supramolecular Polymers Constructed by 1 H-Pyrazolo[3,4-b]pyridin-3-amine and 1,4-Benzenedicarboxylic Acids

作者：徐蕴; 丁芳; 刘东; 杨培培刊期：2019年第06期

Two new coordination polymers, [Cd(BDC)(HL)]n(I) and {[Zn(BDC)(HL)2]·(H2 O)}n(Ⅱ), have been synthesized under solvothermal conditions, based on 1 H-pyrazolo[3,4-b]pyridin-3-amine(HL) along with 1,4-benzenedicarboxylic acid(H2 BDC). Polymers I and Ⅱ have been characterized by elemental analysis, IR spectroscopy, pow...
(Bi4I16)4-Iodobismuthate Tetramer Directed by Viologen-like Template:Enhanced Absorption Behavior,Optical Gap and Photocurrent Response Property Induced by I…I Interactions

作者：曲黎; 陈红芝; 李珅珅; 白娟娟刊期：2019年第06期

Based on the template of protonated BPDO(B PDO = 4,4’-bipyridine N,N’-dioxide), a new iodobismuthate hybrid with formula of(H2 DPDO)2(Bi4 I16)(1) was synthesized under solvothermal conditions. The Bi4 I164- tetramer is built from four edge-sharing BiI6 octahedra. I···I interactions stabilize the structure and contr...
Synthesis, Crystal Structure and Antitumor Activity of 3,3-(1,4-Phenylene)-bisfuro[3,2-d]pyrimidin-4(3H)-ones

作者：黄生田; 胡扬根; 宋新建刊期：2019年第06期

3,3-(1,4-Phenylene)-bis(polysubstituted furo[3,2-d]pyrimidin-4(3 H)-ones 3 were synthesized from the starting material of functionalized iminophosphorane 1 by aza-Wittig reaction. All of the title compounds were characterized by 1H NMR, MS and elemental analysis. Meanwhile, the single crystal of compound 3 c, C46H68N...
Synthesis,Crystal Structure and Fungicidal Activity of Ethyl 2-(3-(4-Fluorobenzamido)phenyl)-4-((4-fluorobenzoyl)oxy)thiazole-5-carboxylate

作者：郭晓凤; 苏翰翔; 范志金; 孙学文; 孙耀正; 秦忠翔刊期：2019年第06期

The target compound,ethyl 2-(3-(4-fluorobenzamido)phenyl)-4-((4-fluorobenzoyl)oxy)thiazole-5-carboxylate,was synthesized by four-step procedures including N-protection,thionation,cyclization and acylation.Its structure was characterized by 1 H NMR,13C NMR,HRMS and single-crystal X-ray diffraction.The target compound ...
A Novel Visible-light-responsive Photocatalyst Bi1.5Cr0.5WO6 with Suitable Bandgap Structure and Its Application in Water Decontamination

作者：谢丽燕; 刘平; 黄丽婷; 王万军; 黄建辉刊期：2019年第06期

Integrating the advantages of Bi and Cr elements in the bandgap engineering of metal oxides, a visible-light-responsive photocatalyst Bi1.5Cr0.5WO6 is successfully constructed and initially applied in water decontamination. The combination of UV-vis diffuses reflectance and the Mott-Schottky curve from electrochemica...
Fabrication,Structure and Optical Properties of Zr4+Doped Ba(Mg,Ta)O3 Transparent Ceramics with High Refractive Index

作者：文子诚; 麻朝阳; 赵翀; 曹永革刊期：2019年第06期

Novel transparent ceramics of Zr^4+doped Ba(Mg,Ta)O3(BMT)with a high refractive index of 2.037 at 587.56 nm were successfully fabricated via high temperature solid-state-reaction sintering method.To make it transparent,the pure cubic Ba(Zr,Mg,Ta)O3phases(BZMT)were realized in advance by skillfully modulating the latt...
Syntheses,Crystal Structures and Photoluminescence of Three Complexes Based on 3,5-(3-Carboxybenzyloxy)benzoic Acid

作者：刘力辉; 王炫博; 刘博; 乔宇; 姜维; 车广波; 刘春波刊期：2019年第06期

Three stable coordination polymers(CPs)assembled by 3,5-(carboxybenzyloxy)-benzoic acid(H3L)and 1,10-phenanthroline(phen),namely,[Zn(HL)(phen)]n(1),[Cd(HL)(phen)]n(2)and[Co(HL)(phen)]n(3),have been synthesized under hydrothermal conditions.Their structures have been determined by single-crystal X-ray diffraction anal...
Synthesis and Crystal Structure of a New Olefin-Cu(I)Coordination Polymer Assembled by Tetrazolium Ligand

作者：邢正; 殷恒波; 赵文勇; 陈立庄刊期：2019年第06期

A new complex has been synthesized by the reaction of CuBr and 1,4-bis(2-allyl-2H-tetrazol-5-yl)benzene.The crystal structure of the resulting complex,[Cu3(1,4-bis(2-allyl-2H-tetrazol-5-yl)benzene)Br3]n(1),has been determined by single-crystal X-ray diffraction analysis.Complex 1 is of monoclinic system,space group P...
A Zeolitic rho-type Chiral Metal-organic Framework Based on L-alanine

作者：王宁; 傅红如; 谢涛; 史风月; 王廷一; 鄢立兵; 李飞飞刊期：2019年第06期

One new chiral zeolitic rAo-type metal-organic framework[Cd(L-ala)2]n(l)has been successfully synthesized based on L-alanine chiral ligand,which demonstrates the feasibility of fabricating MOF that integrates the 4-connected zeotype topology by the employment of Z-alanine.To the best of knowledge,it's the first repor...
Synthesis,Crystal Structure and Luminescence of a New Europium(Ⅲ)Coordination Polymer with Imidazole Carboxylic Ligand

作者：戴玉梅; 刘蒙佳; 徐杰刊期：2019年第06期

A new luminescent compound,{[Eu3(L)4(H2O)8]·(NO3)·4H2O}n(1,H2L=2-(pyridine-3-yl)-imidazole-4,5-dicarboxylic acid)has been solvothermally synthesized and structurally characterized by elemental analyses,IR and single-crystal X-ray diffraction.1 crystallizes in monoclinic,space group C2/c with a=21.0183(19),b=9.5227(6)...
Synthesis, Structure and Luminescent Properties of Three 1D Chain Rare Earth Complexes

作者：陈砚美; 李莲; 邱磊; 李庆; 张万举刊期：2019年第06期

Three 1 D chain coordination polymers [Ln(pydc)2(H2 O)2]n·n Him(Ln = Dy(1), Gd(2), Sm(3), H2 pydc = pyridine-2,5-dicarboxylic acid, Im = imidazole), were solvothermally synthesized by the reaction of pyridine-2,5-dicarboxylic acid(H2 pydc), Ln(Ⅲ) salts and imidazole. They have been characterized by X-ray single-crys...

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结构化学杂志 SCI期刊 CSCD期刊

Chinese Journal of Structural Chemistry

Theoretical Studies on the Aminolysis of Ester:Effects of the Catalysis and Substituent to the Reaction of Methyl Indole-3-acetate with Ammonia

A 3D-QSAR Study of HIV-1 Integrase Inhibitors Using RASMS and Topomer CoMFA

Composite Electrodeposited Pb02/Co304 on a Ti Substrate as Positive Electrode Materials for a Hybrid Supercapacitor

Effects of Doping and Oxygen Vacancy Concentrations on Oxygen Ion Migration in SmxCe1-xO2-δ:a DFT+U Study

Two New d10 Supramolecular Polymers Constructed by 1 H-Pyrazolo[3,4-b]pyridin-3-amine and 1,4-Benzenedicarboxylic Acids

(Bi4I16)4-Iodobismuthate Tetramer Directed by Viologen-like Template:Enhanced Absorption Behavior,Optical Gap and Photocurrent Response Property Induced by I…I Interactions

Synthesis, Crystal Structure and Antitumor Activity of 3,3-(1,4-Phenylene)-bisfuro[3,2-d]pyrimidin-4(3H)-ones

Synthesis,Crystal Structure and Fungicidal Activity of Ethyl 2-(3-(4-Fluorobenzamido)phenyl)-4-((4-fluorobenzoyl)oxy)thiazole-5-carboxylate

A Novel Visible-light-responsive Photocatalyst Bi1.5Cr0.5WO6 with Suitable Bandgap Structure and Its Application in Water Decontamination

Fabrication,Structure and Optical Properties of Zr4+Doped Ba(Mg,Ta)O3 Transparent Ceramics with High Refractive Index

Syntheses,Crystal Structures and Photoluminescence of Three Complexes Based on 3,5-(3-Carboxybenzyloxy)benzoic Acid

Synthesis and Crystal Structure of a New Olefin-Cu(I)Coordination Polymer Assembled by Tetrazolium Ligand

A Zeolitic rho-type Chiral Metal-organic Framework Based on L-alanine

Synthesis,Crystal Structure and Luminescence of a New Europium(Ⅲ)Coordination Polymer with Imidazole Carboxylic Ligand

Synthesis, Structure and Luminescent Properties of Three 1D Chain Rare Earth Complexes

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