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500 个结果
  • 简介:Themononuclearcomplex,[NtCl2(trzCHzCHzCOPh)4]·6H2O(trz=1,2,4-triazole),wassynthesizedanditsstructurewasdeterminedbysinglecrystalX-raydetermination.Itcrystallizesinthemonoclinicsystem,spacegroupP21/c,withlatticepa-rameters:a=0.80391(2)nm,b=1.06215(2)nm,c=2.90133(2)nm,β=94.792(1)°andZ=2.EachnickelatomiscoordinatedbyfourNatomsoftriazolefromfourβ-(1,2,4-IriHole-1-yl)propiophenoneligandsandtwochlorideanionsinarrangementwithoctahedralcoordinationgeometry.Inadditiontothecoordinatingnickelcomplex,therearesixunco-ordinatedwatermolecules.TheNi—Ndistanceis0.24865(8)nmandtheNi—Ndistaneesareintherangeof0.2072(2)to0.2099(2)nm,respectively.Inthesolidstate,theUtiecom-poundformsthreedimensionalnetworkstructurethroughhy-drogenbonds.Theintermolecularhydrogenbondsconnectthe[NiCl2(C2H2N3CH2CH2COPh)4]andH2Omoieties.Thedeepgreencrystalswerealsoexaminedbyelementalanalysis,FT-IRandUVspectra,whichareinagreementwiththestructuralda-ta.

  • 标签: 单晶结构 二氯镍 镍(Ⅱ)配合物 六水配合物 ·6H2O 八面体
  • 简介:本文通过电化学测量(循环伏安法)和量子化学计算(CNDO/2法)对几种原子簇化合物[(MoS4)2FeL]3-(其中配位体L为O2CH3CN,O2,O)的氧化还原活性进行了研究.实验测量与理论计算所得结果相符.研究结果表明这几种阴离子的还原皆为不可逆的单电子转移过程.它们接受电子的能力按如下次序递增:[(MoS4)2FeO2CH3CN]3-<[(MoS4)2FeO2]3-<[(MoS4)2FeO]3-

  • 标签: 氧化还原活性 Mo-Fe-S MoS4 eL 原子簇 单电子转移
  • 简介:MHP(CH3OOH)和EHP(CH3CH2OOH)的电离精力被方法根据在6-311+G*基础的Koopmans定理设置了的光谱学(足)测量和两个Gaussian-2(G2)计算和Hartree-Fock(HF)第一次铺平的HeI光电子决定了。MHP和EHP的PE系列的任务和描述被G2和HF计算也支持。MHP和EHP的第一个电离精力分别地是9.87和9.65eV。在空气的EHP的更高的溶解度被归因于他们的更低的电离精力价值。

  • 标签: 电光子分光光谱 量子计算 甲基过氧化氢 乙基过氧化氢 哈特里-福克法
  • 简介:Anewμ3-Otriiron(Ⅲ)complex[Fe3O(OBz)6(CH3OH)3](NO3)(CH3OH)2(HOBZ=benzoicacid)hasbeensynthesized,itsstructurehasbeendeterminedandvariabletemperaturemagneticsusceptilityhasalsobeenmeasured.Inthemolecule,threeironatomsformedanequilateraltrianglewithu3-Oincenter.ThefittingtothemagneticsusceptibilityshowedthatanintramolecularantiferromagneticexchangeinteractionoccurredbetweenironatomswithJ=-25.51cm-1,andaweakerintermolecularantiferromagneticexchangeinteractionoccurredwithzJ’=-2.30cm-1.

  • 标签: Crystal STRUCTURE MAGNETIC exchange triiron complex.
  • 简介:采用直接动力学的方法,对多通道反应体系Br+CH3S(OCH3进行了理论研究.在BH&H-LYP/6-311G(2d,2p)水平下获得了优化几何构型、频率及最小能量路径(MEP),能量信息的进一步确认在MC-QCISD(单点)水平下完成.利用正则变分过渡态理论,结合小曲率隧道效应校正(CVT/SCT)方法计算了该反应的两个可行的反应通道在200K~2000K温度范围内的速率常数.在整个反应区间内,生成HBr的反应通道与生成CHa的反应通道存在着竞争,前者是主反应通道,后者是次反应通道.变分效应和小曲率隧道效应对反应速率常数的计算影响都很小.理论计算得到的两个反应通道的反应速率常数与实验值符合得很好.

  • 标签: 直接动力学方法 速率常数 小曲率隧道效应 正则变分过渡态理论
  • 简介:Anumberofnaphthalenedonorcompoundsthatpossessanadamantanaminebindingmoietyandan(OCH2CH2)n(nn1,2,3,4,6,8)spacerweresynthesized.Thefluorescencequenchingbetweenthesedonorsubstratesandmono-6-O-p-nitrobenzoyl-β-cyclodextrin(pNBCD)andmono-6-O-m-nitrobenzoyl-β-cyclodextrin(mNBCD)wasstudiedindetail.Itwasfoundthatveryefficientfluorescencequenchingcouldoccurinthesesupramolecularsystems.Thisquenchingwasattributedtothephotoinducedelectrontransferinsidethesupramolecularassemblybetweenthenaphthalenedonorsandcyclodextrinacceptors.DetailedStern-VolmerconstantsweremeasuredandtheywerepartitionedintodynamicStern-Volmerquenchingconstantsandstaticbindingconstants.Itwasdemonstratedthatthebindingconstantsbetweenallthenaphthalenecompoundsandcyclodextrinsarethesameastheypossessthesamebindingsite,i.e.,adamantanamine.

  • 标签: 光致电子转移 Host-Guest化合物 2-萘基-(乙烯氧基)n-金钢石 单-6-O-p-硝基苯甲酰基-β-环式糊精 单-6-O-m-硝基苯甲酰基-β-环式糊精
  • 简介:ThecrystalstructureofDi-nitratobis(ethylcaprolactam)uranyl(Ⅱ)UO2[CH2CH2)4CONC2H5]2(NO3)2wasestablishedbyasingle-crystalX-raydiffractionstudy.Itistriclinie,spacegroupP1,witha=7.171(2),b=8.655(3),c=10.182(5)A,α=78.27(3),β=70.63(3),γ=81.76(3)°,V=581.7(4)A3,Z=l,Dc=1.94g.cm-3.FinalRvalueis0.0218.Theresultrevealsthaturanylioniscoordinatedtosixoxygenatoms,twoofthemarefromtwocarbonylgroupsofethylcaprolactamandtheotherfourarefromtwonitrategroups.

  • 标签: carbonyl coordinated nitrate NITRATOBIS NO3 ONC2H5
  • 简介:关于O2+、O2-、O22-、O3、O3-结构,是一个很重要的问题.弄清楚它们的结构就不难了解由它们所引起的化学反应及形成的化合物的性质.本文只想简析它们的结构,而对于它们的性质将不加详细讨论.

  • 标签: 分子轨道理论 杂化轨道 氧原子 超氧离子 成键特征 键级
  • 简介:Thesolidaddofthefirstprotonatedzincoborophosphate,(H3O)Zn(H2O)2BP2O8·H2O(1),wassoventothermallysyn-thesizedbythereactionofZn(NO3)2·6H2OandH3BO3withH3PO4inamixedsolvent,andstructurallycharacterizedbysingle-ystalX-raydiffractionanalysis.ItcrystallizesinthehexagonalP6122,a=0.9604(4)nm,c=1.5297(6)nm,V=1.2218(8)nm^3,Dc=2.921g/cm^3,Z=6,F(000)=1080,μ=3.495mm^-1.Thestmchwefeaturesthatthetetrahedra-te-trahedrahdlcesinterconnectedbyoctahedraandstronghydro-gembondinteractionsformathree-dimensionalframework.Theprotonatedwatermoleculesarelocatedatuniquepositions.othercharacterizationsbyIRandthermalanalysisarealsode-scribed.

  • 标签: (H3O)Zn(H2O)2BP2O8·H2O 合成 结构 质子化 螺旋带状物 硼磷酸锌化合物
  • 简介:Throughmeasuringthecoefficientoflinearexpansion,thestructureandpropertiesoftheLi2O-Al2O3-SiO2lowexpansionglassceramicscontainingB2O3arestudiedbyJRandXRD.ItisshoutnthattheIRmethodisefficientinthestudyoftheglass-ceramicsstructure.Thereisa"Boronabnormality"inthesystemwhichhasanimportantinfluenceonthepropertiesoftheglass-ceramics.

  • 标签: boron ABNORMALITY LI2O-AL2O3-SIO2 system glass ceramics
  • 简介:Theobjectinthispaperistoconsidertheproblemofexistence,uniqueness,explicilrepresentationof(0,2)-interpolationonthezerosof(1-x2)Pn-1(x)/xwhennisodd,wherePn-1denotesLegendrepolynomialofdegreen-1,andtheproblemofconvergenceofinterpolatorypolynomials.

  • 标签: INTERPOLATION CONST UNIQUENESS details polynomial arbitrary
  • 简介:有N-(2-propionic酸)的新奇金轧(III)建筑群-salicyloylhydrazone(C10H10N2O4,H3L)并且1,10-phenanthroline(C12H8N2,phen)被准备并且描绘。水晶结构[Gd(H2L)(HL)-(H2O)3]2潲楰湯捩???慳楬祣潬汹?票牤穡湯??ㄠ??桰湥湡桴潲楬敮???????楢慯瑣癩瑩?

  • 标签: 邻二氮杂菲 晶体结构 X射线衍射 三斜晶系
  • 简介:TheZrO2-Al2O3ceramiccompositeswerepreparedbyappropriatetechniqueswithcommercialZrO2andAl2O3powdersasrawmaterialsandY2O3asstabilizer.TheresultsindicatethatwiththeintroductionofAl2O3intotheZrO2matrixwherethequantityofadditiveY2O3is3.5%(molefraction),thegrowthofZrO2grainsisefficientlyinhibited,whichhelpstheZrO2grainsexistinametastabletetragonalmanner;thushigherstrengthandtoughnessareacquired.Whenthecontentofaluminais20%(massfraction),thebendingstrengthandfracturetoughnessofthecompositesare676.7MPaand10MPa·m1/2respectively,themechanicalbehaviorsareclosetothosepreparedwithZrO2andAl2O3powderssynthesizedthroughwetchemicalapproach.Themechanicalbehaviorsofthecompositesarewellimprovedowingtothedispersiontougheningofaluminagrainsandphasetransformationtougheningofzirconiagrains.

  • 标签: 无机非金属材料 陶瓷 稳定设备 稀土
  • 简介:TheantibacterialeffectofcarryingsilverB2O3-SiO2-Na2Oglassmaterialwasstudiedbymeansofantibacterialring,nephelometery,MICvalue,thinfilmattachmentandmicrocalorimetry,respectively.TheexperimentalresultsoffivekindsofantibacterialtestmethodsarealmostidenticalandcanverifythatcarryingsilverB2O3-SiO2-Na2Oglassmaterialexertsanexcellentantibacterialperformance.Antibacterialringandnephelometeryaresimple,quick,buttheprecisionisrestrictive.MICvalue,thinfilmattachmentmethodandmicrocalorimetrycanquantitativelycomparetheantibacterialeffectsoftheantibacterialglassmaterial.Comparedwiththetraditionalmicrobetestmethods,themicrocalorimetrycananalyzetheinhibitingeffectofthecell'sgrowthandmetabolismontheantibacterialglassmaterialbymonitoringthethermaleffectcontinuouslyandautomatically.

  • 标签: 抗菌玻璃 镀银 B2O3-SiO2-Na2O MIC价值 比浊计