购物车(0)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
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关键词: polychlorinated molecular electrostatic quantitative
Polychlorinated dibenzothiophenes(PCDTs)and their corresponding sulfone(PCDTO2)compounds are a group of important persistent organic pollutants.In the present study,geometrical optimization and subsequent calculations of electrostatic potentials(ESPs)on molecular surface have been performed for all 135 PCDTs and 135 ...
关键词: arylpyrazole fungicidal difference crystal structure density functional theory calculation molecular docking
Two arylpyrazoles I andⅡwere synthesized and characterized by NMR and single-crystal X-ray diffraction.Compound I displayed 71.4%fungicidal inhibition rate against Rhizoctonia solani at 0.1 ppm,better than the control pyraclostrobin,whereasⅡhad little activity.Their fungicidal difference was discussed from theoreti...
关键词: corrole oxygen atom transfer reaction density functional theory
The effects of axial ligand on the oxygen atom transfer(OAT)reaction from 5,10,15-tris(pentafluorophenyl)corrole((tpfc)MnVO)to dimethyl sulfide(DMS)have been investigated by density functional theory(DFT)calculations.Imidazole(Im),4-methylimidazole(4-MI)and pyridine(Py)were selected as the axial ligands.The results r...
关键词: density functional theory molecular descriptors multiple linear regression quantum chemical quantitative relationship
The reactivity parameters,Q and e,in the Q-e scheme reflect the reactivities of a monomer(or a radical)in free-radical copolymerizations.By applying multiple linear regression(MLR)analysis,the optimal quantitative structure-activity relationship(QSAR)model for the reactivity parameter lnQ was developed based on five ...
关键词: derivatives activity comfa
In the present work,comparative molecular field analysis(CoMFA)techniques were used to perform three-dimensional quantitative structure-activity relationship(3D-QSAR)studies on the anti-tumor activity(pHi,i=1,2,3,4)of N-aryl-salicylamide derivatives against four cancer cell lines,including A549,MCF-7,SGC-7901,and Bel...
关键词: methanone synthesis single crystal structure bioactivity
Three phenyl-naphthyl methanone derivatives have been designed and synthesized through alkylation and Friedel-Crafts acylation reactions.All the compounds were characterized by IR,1H NMR,13C NMR and H RMS.The single crystal structure of the compounds has been further determined by X-ray diffraction.(4-Ethoxynaphthale...
关键词: indazole synthesis diffraction biological activity
The title compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide was synthesized by the condensation of 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid with 4-morpholino-1H-indazol-3-amine.This intermediate was prepared from 2,6-difluorobenzonitrile by the co...
关键词: n derivatives synthesis crystal structure antitumor activity
In order to discover the novel antitumor agents,a series of N,N,1-triphenyl-1Hbenzo[d]imidazol-5-amine derivatives were designed and synthesized,and the structures were characterized by IR,H-RMS,1H and 13C NMR.X-ray crystallography showed that 4c is in monoclinic system,space group P1 with a=9.209(2),b=9.533(3),c=14....
关键词: benzoxazole derivatives pyridine synthesis crystal structure antitumor activity
Three novel benzoxazole derivatives based on the pyridyl group were designed and synthesized from 2-methylbenzoxazole and three different types of pyridylaldehyde.Their structures were confirmed by HRMS,1H NMR,13C NMR and IR.Among them,the crystal structures of compounds 1 and 3 were also determined by single-crystal...
关键词: solvothermal synthesis borophosphate uv spectrum nlo
A new non-metal 3-D borophosphate compound formulated as(NH4)2[B2P2O8(OH)2](1)has been synthesized by a solvothermal method and characterized by elemental analysis,energy-dispersive X-ray spectroscopy(EDS),IR spectrum and single-crystal X-ray diffraction.The borophosphate(NH4)2[B2P2O8(OH)2]crystallizes in the cubic s...
关键词: nanocomposite congo red reduced catalyst
Cu2O@Cu nanocomposite was prepared by a simple high temperature calcination reaction in N2 atmosphere.The as-prepared samples were characterized by XRD,SEM and TEM,which indicated that the product formed by nano-sheets stacking had a high specific surface area.The as-synthesized material shows efficient catalytic act...
关键词: cuo microspheres gas sensor spray
CuO powder with microspheres,submicron sheets had been synthesized only from CuSO4 and Na2CO3 aqueous solutions by a facile route.Significant effects of initial droplet size of CuSO4 aqueous solution were observed on particle size,morphology and gas sensitivity of CuO.The morphologies of CuO powder varied from micros...
关键词: crystal structure fluorescence magnetic and thermal stability properties
A new europium(III)complex Eu2(C15H11O3)6(C12H8N2)2 has been synthesized with 2-(4-Methylbenzoyl)benzoic acid and 1,10-phenanthroline as ligands.Crystal data for the complex are as follows:monoclinic,space group P21/n,a=15.1238(5),b=13.5928(4),c=22.9840(7)Å,β=104.132(3)º,V=4582.0(2)Å3,Dc=1.522 g/cm3,Z=4,μ(MoKα)=1.433...
关键词: clusters triangular core cuboidal magnetic property
Two novel Co-based clusters with the 2-(hydroxylmethyl)pyridine(hmpH)ligand,formulated as[Co3(hmp)6(hmpH)]×2NO3×3H2O(ZTU-3)and[Co4(hmp)4(CH3CO2)2(H2O)4]×2NO3(ZTU-4),have been successfully synthesized and structurally characterized.ZTU-3 features a triangular core geometry,while ZTU-4 exhibits a cuboidal core geometry...
关键词: polymer fluorescent electrochemical properties
A new copper(Ⅱ)coordination polymer[Cu5(Hpt)5(H2O)2(2,3-PCA)2]n·12nH2O(1)has been successfully synthesized under hydrothermal conditions with copper hydroxide,3-(pyridin-2-yl)-1,2,4-triazole(Hpt)and 2,3-pyridinedi-carboxylic acid(2,3-PCA).The structure of the title compound was determined by X-ray diffraction analys...
关键词: organotin complex hydrazine synthesis crystal structure biological activity
Two 2-oxo-3-phenylpropionic acid arylformylhydrazone dibenzyltin(IV)complexes{[C4H3O(O)C=N-N=C(PhCH2)COO](C6H5CH2)2Sn(CH3OH)}2(I)and{[t-Bu-C6H4(O)C=N-N=C(PhCH2)COO](C6H5CH2)2Sn(CH3OH)}2(II)have been synthesized and characterized by IR,1H,13C and 119Sn NMR spectra,HRMS,and elemental,thermal stability and single-crysta...
关键词: holmium yttrium 2 4 acid crystal structure lifetime
Two 3D rare earth coordination polymers{[Ho(ptc)(H2O)2.5]·0.5H2O}n(1)and{[Y2(ptc)2(H2O)5]·H2O}n(2)(H3ptc=2,4,6-pyridinetricarboxylic acid)have been synthesized with Ho(Ⅲ)or Y(Ⅲ)chloride and H3ptc by hydrothermal method.The X-ray structure analyses display the two complexes are isomorphic and crystallize in monoclin...
关键词: formate solvothermal reaction materials antiferromagnetism
A novel two-dimensional layered Fe^Ⅲformate,Fe(HCO2)2ClH2O,has been synthesized by solvothermal reaction.The structure of complex is characterized by single-crystal X-ray diffraction.The complex crystallizes in tetragonal space group P4/nmm with a=5.9588(6),c=8.3831(17)Å,V=297.66(7)Å3,Z=2,F(000)=198,Dc=2.224 g/cm3,M...
关键词: manganese complexes polymer magnetism
Two novel manganese(Ⅱ)complexes,[Mn(pmadH2)2(3-Sb)]n(1)and{[Mn(pmadH2)(Hssal)(H2O)]·2H2O}n(2)(pmadH2=2-pyrimidineamidoxime,3-Sb=3-sulfobenzoate dianion,H3ssal=5-sulfosalicylic acid),have been successfully obtained.The two complexes were characterized by single-crystal X-ray diffraction,powder X-ray diffraction,therm...
关键词: organotin complex schiff base crystal structure antitumor activity fluorescence
Four chiral diorganotin complexes of N-[4-(diethylamino)salicylidene]-(L)-tryptophane,R2Sn[4-(Et2N)-2-OC6H3CH=NCH(CH2Ind)COO](Ind=3-indolyl;R=Me(1);Et,(2);n-Bu(3);Cy(cyclohexyl)(4)),have been synthesized and characterized by elemental analysis,IR,and 1H and 13C NMR spectra.The crystal structures of 1-CH3OH-CHCl3,2,3-...
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