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500 个结果
  • 简介:Thecanonicalandlocatizedmolecutarorbitersof[NCCuS2NoS2]2-clusterwerecalculatedbymeansofCNDOquantumchemistrymethod.Thentheenergyandpropertiesofcorrespondingchemicatbondswerediscussed,especially,Cu-Sb-NothreecenterconjugatedπbondsandNo-St-Noconjugatedπbondswereaccountedfor.

  • 标签: CONJUGATED BONDS accounted CANONICAL ORBITAL bonding
  • 简介:AnewlayeredCu-basedoxychalcogenideBa3Fe2O5Cu2S2hasbeensynthesizedanditsmagneticandelectronicpropertieswererevealed.Ba3Fe2O5Cu2S2isbuiltupbyalternativelystacking[Cu2S2]2-layersandironperovskiteoxide[(FeO2)(BaO)(FeO2)]2-layersalongthecaxisthatareseparatedbybariumionswithFe3+fivefoldcoordinatedbyasquare-pyramidalarrangementofoxygen.Fromthebondvalencearguments,weinferredthatinlayeredCuCh-based(Ch=S,Se,Te)compoundsthe+3cationinperovskiteoxidesheetprefersasquarepyramidalsite,whilethelowervalencecationprefersthesquareplanarsites.Thestudiesonsusceptibility,transport,andopticalreflectivityindicatethatBa3Fe2O5Cu2S2isanantiferromagneticsemiconductorwithaNe′eltemperatureof121Kandanopticalbandgapof1.03eV.Themeasurementofheatcapacityfrom10Ktoroomtemperatureshowsnoanomalyat121K.TheDebyetemperatureisdeterminedtobe113K.TheoreticalcalculationsindicatethattheconductionbandminimumispredominantlycontributedbyO2pand3dstatesofFeionsthatantiferromagneticallyarrangedinFeO2layers.TheFe3dstatesarelocatedatlowerenergyandresultinanarrowbandgapincomparisonwiththatoftheisostructuralSr3Sc2O5Cu2S2.

  • 标签: 钙钛矿型氧化物 铁磁半导体 光学带隙 德拜温度 电子性质 阳离子
  • 简介:本文要证明不存在一个非平凡2-(v,k,3)对称设计,它旗传递自同构群基柱是^2F4(q2

  • 标签: 设计旗 传递 自同构群
  • 简介:NOVELOXIDATIONOFHEXABENZYLHEXAAZA-ISOWURTZITANEBYMeCHNO/CuCl/Py/OXiaoPeiGUAN;HongYAN;JianGuangSUN;YongZhongYU(ScholofChe?..

  • 标签: CUCL
  • 简介:Theinteractionsof2,2’-bipyridylwiththelanthanidenitrateswerestudiedandcomplexesoftheformulaLn(NO8)8(bipy)8wereisolatedfromwater-ethanolmixedsolvent.Thecomplexeswerecharacterizedbyelementalanalysis,conductivitymeasurments,IRspectraandDAT-TGanalysis.

  • 标签: COMPLEXES LANTHANIDE ETHANOL 初场 卜山 洲口
  • 简介:ThecharacteristicsofsuspendedsedimentimagecanbereflectedbythecoefficientsofbiorthogonalwavelettransformofCDF(2,2).Basedonthepowerdistributionindifferentscales,anadaptivealgorithmisproposedinthispaper,wherebythecoefficientsareadjustednon-linearly.Theparticleinformationcanbewellretainedwhiletheuselessbackgroundisremoved.Inthisway,satisfactorybinaryimagecanbeobtainedforfurtheranalysisofthesedimentparticle.

  • 标签: 沉积物 悬浮图像 颗粒物 双正交微波 能量分布
  • 简介:Twooxo-vanadium(IV)complexes,[VO(C2O4)(2,2′-bipy)(H2O)]·C2H5OH(1)andVO(C2O4)(phen)(H2O)(2),where2,2′-bipy=2,2′-bipyridyl,phen=1,10-phenanthroline,weresynthesizedaspotentialfunctionalmodelsofvanadiumhaloperoxidases(VHPOs)inmixedsolventofethanolandwateratroomtemperature.Thecomplexeswerecharacterizedbyelementalanalysis,infrared(IR),UV-VisandX-raycrystallography.Structuralanalysesshowedthatvanadiumatomwascoordinatedbyaterminaloxygen,oneoxygenatomfromcoordinatedwater,twooxygenatomsfromthecarboxylategroupofoxalicacid,andtwonitrogenatoms(N1andN2)from2,2′-bipy/phen.Centralvanadiumatomsincomplexes1and2werebothinadistorted-octahedralenvironment,andsomeintermolecularhydrogenbondinglinkageswerealsoobservedineachcomplex.BrominationreactionactivityofthetwocomplexeswasevaluatedwithphenolredasorganicsubstrateinthepresenceofH2O2,Br-andphosphatebuffer,indicatingthattheycanbeconsideredasapotentialfunctionalmodelofVHPO.Inaddition,thermalanalysiswasalsoperformedanddiscussedindetail.

  • 标签: 过氧化物酶 模型化合物 结构表征 溴化反应 氧钒 仿生催化
  • 简介:Thecombinationofboth4,4′-bipyridine(4,4′-bipy)anddihydrogenphosphateanionligandswithcopper(Ⅱ)resultsintheformationofanovellayeredcompoundCu(4,4′-bipy)2(H2PO4)2(H2O)2.ThecrystalstructurecomprisesdiscreteneutralCu(4,4′-bipy)2(H2PO4)2(H2O)2units.Thecopperatom,locatedonthecrystallographictwofoldaxis,iscoordinatedwithtwonitrogenatomsofterminal4,4′-bipyligandsandtwowatermoleculesattheequatorialpositions,andtwodihydrogenphosphateoxygenatomsattheaxialpositions,forminganelongatedoctahedron.Thecomplexisatwo-dimensionaldistortedrhomboidalnetworkpossessingtwokindsofrhomboidswithdimensionsofca.1.6792nm×0.3203nmand1.2778nm×0.3198nm,respectively.Thetwo-dimensionalnetworksarestackedparallellyoneachotheralongc-axistogiveanextendedthree-dimensionalchannelnetworkwithaninterlayerdistanceofca.0.5030nm.Crystaldata:triclinic,spacegroupP-1,a=1.0253(2)nm,b=1.4501(3)nm,c=0.79715(16)nm,α=97.91(3)°,β=90.99(3)°,γ=85.54(3)°,V=1.1703(4)nm3,Z=2,R=0.0892,wR=0.2451.

  • 标签: 磷酸盐 4 4'-双吡啶 铜(Ⅱ)复合物 沟渠构造 热液合成
  • 简介:运用水热法合成了1个新配合物[Ni(Phtpy)2](CH3COO)2(化合物1),(Phtpy=4′-苯基-2,2′∶6′,2″-三联吡啶),并通过X-射线单晶衍射方法确定了该化合物晶体结构.结构分析表明化合物1属于三斜晶系,P-1空间群,晶胞参数a=0.90560(8)nm,b=1.10307(9)nm,c=2.02014(15)nm,α=94.3830(10)°,β=100.9830(10)°,γ=106.3120(10)°,V=1.8831(3)nm3,Z=2,R1=0.0872,wR2=0.1831.配合物中存在3种氢键和多种π-π相互作用,使其成为一个3D配合物.

  • 标签: Ni(Ⅱ)配合物 4′-苯基-2 2′∶6′ 2″-三联吡啶 晶体结构
  • 简介:相对增益阵列(RGA)大多数应用矩阵阶数都是较小(n=2,3或4).我们从矩阵方程Φ(A)=1/2J2实数解出发,应用矩阵方程Φ(A)=1/nJn实数解在G-等价下不变性和实数解分块构造法,研究了Φ(A)=1/4J4实数解一些问题.

  • 标签: 相对增益阵列 HADAMARD乘积 G-等价 实数解
  • 简介:设α是正实数,[α0;α1,α2。…]是α简单连分数;d是非平方整数,d1、d2是适合d1d2=d,1≤d12,gcd(d1,d2)=1正整数,本文证明了:当且仅当α=(d2/d1)(1/2)时,α=[α0α1,…αn-1,2α0],其中α0>0,αi=αn-1(i=1…,α-1).

  • 标签: 简单连分数 正整数 渐近分数 当且仅当 定理 引理
  • 简介:采用量子化学方法研究了CH2ClO2与NO反应机理.计算结果表明,CH2ClO2+NO反应主导产物为CH2ClO+NO2,CHClO+HNO2,CHClO+trans-HONO,CH2O+trans-ClONO和CH2O+cis-ClONO.其他产物由于需要跨越能垒太高或者产物不稳定,对整个反应来讲可以忽略.

  • 标签: CH2ClO2 NO 大气反应 反应机理.
  • 简介:合成了一维绳梯链状双金属化合物[Ni(en)2]3[Fe(CN)6]2·2H2O,并对其变温穆斯堡尔谱进行了研究,结果表明该分子磁体中铁电子态为低自旋Fe3+,而大四极分裂值(QS)表明此化合物[Fe(CN)6]3-单元对称结构发生了形变,低温时出现磁弛豫谱,给出了在该温度点附近出现铁磁耦合相互作用信息。

  • 标签: 穆斯堡尔谱 磁弛豫 形变
  • 简介:Inthisarticle,theSm-dopingsinglecrystalsCa1-xSmxFe2As2(x=00.2)werepreparedbytheCaAsfluxmethod,andfollowedbyarapidquenchingtreatmentafterthehightemperaturegrowth.Thesampleswerecharacterizedbystructural,resistive,andmagneticmeasurements.ThesuccessfulSm-substitutionwasrevealedbythereductionofthelatticeparameterc,duetothesmallerionicradiusofSm3+thanCa2+.SuperconductivitywasobservedinallsampleswithonsetTcvaryingfrom27Kto44KuponSm-doping.ThecoexistenceofacollapsedphasetransitionandthesuperconductingtransitionwasfoundforthelowerSm-dopingsamples.ZeroresistivityandsubstantialsuperconductingvolumefractiononlyhappeninhigherSm-dopingcrystalswiththenominalx>0.10.Thedopingdependencesofthec-axislengthandonsetTcweresummarized.Thehigh-TcobservedinthesequenchedcrystalsmaybeattributedtosimultaneoustuningofelectroncarriersdopingandstraineffectcausedbylatticereductionofSm-substitution.

  • 标签: 掺杂晶体 超导电性 SM 单晶 晶格参数 淬火温度