简介：Thetitlecomplex[NH_3CH_2CH(NH_2)CH_3]_2[M(Ⅵ)O_2(OC_6H_4O)_2](M=Mo_(0.6)W_(0.4))wassynthesizedviaasimplesolution-phasechemicalroute.ThedeterminationofsinglecrystalX-raydiffractionrevealedthatthetitlecompoundiscrystallizedinamonoclinicsystemwithP2(1)/nspacegroup,a=1.0913(10)nm,b=1.0442(10)nm,c=1.8842(19)nm,α=90°,β=96.530(17)°,γ=90°,Z=4,andV=2.133(4)nm3.Themononuclearanionicunit[M(Ⅵ)O2(OC6H4O)2]2-displayschiralpseudo-octahedral[MO_6]coordinationgeometryandislinkedbychiralcationsviahydrogenbondandπ…πstackinginteraction.Thetransmissionelectronmicroscopyimagesshowthatthetitlecomplexiscomprisedofnano-particleswithdiametersrangingfrom20to50nm.TheNMRstudyshowsthe1Hdownfieldchemicalshiftsof[NH_3CHaHbCH(NH_2)CH_3]+cationsinthetitlecomplexwhenitismixedwithadenosine-triphosphate(ATP),andthechemicalshiftdifferencebetweenHaandHbisincreasedgreatly,andmostofthecatecholateligandsdissociatefromthecentralmetalatoms.TheDNAcleavageactivityexperimentrevealsthatDNAcleavagepromotedbythetitlecomplexislowerthanthatbyNa_2MoO_4whichpossessesantitumorpro-perty,buthigherthanthatbyNa_2WO_4.
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.
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.
简介：采用直接动力学的方法，对多通道反应体系Br＋CH3S（O）CH3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．
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.
简介：ThecrystalstructureofDi-nitratobis（ethylcaprolactam）uranyl（Ⅱ）UO2[CH2（CH2）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.
简介：采用CBS-QB3方法构建了丙烯酸甲酯（CH_2=CHCOOCH_3）与O_3反应体系的势能剖面并在此基础上利用经典过渡态理论（TST）和Wigner矫正模型计算了标题反应在200K～1200K温度区间内的速率常数kTST/W.研究结果表明,CH_2=CHCOOCH）3与O）3反应首先经过渡态生成一个稳定的五元环中间体,然后按断键位置不同,分别生成产物P1（CH_3OCOCHO＋CH_2O_2）和P2（CH）3OCOCHOO＋HCHO）.此外,速率常数结果显示,在计算温度范围内,标题反应速率常数呈正温度系数效应.294K时,CH_2=CHCOOCH_3与O_3反应速率常数为1.76×10^（-18）cm^3·molecule^（-1）·s^（-1）,与所测实验值（0.95±0.07）×10^（-18）cm^3·molecule^（-1）·s^（-1）非常接近.
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.
简介：利用水热法首次合成了具有两种配位环境Cd原子的新型杂多蓝化合物[NH3（CH2）2NH3]5[Cd（H2O）][CdMo12^vO30（HPO4）6（H2PO4）2]·5H2O．通过元素分析、ICP、TG和X射线单晶衍射确定了其组成，使用IR和EPR进行了结构表征．通过N2吸附脱附测定了比表面积和孔径，为催化研究提供了基础数据．结果表明：该晶体为三斜晶系，P-1，空间群；晶胞参数a=1．2002（2）nm，b=1．4651（3）nm，c=2．1192（4）nm，V=3．5642（12）nm^3，p=83．01（3）°，Z=2，F（000）=2932，R1=0．0300，wR2=0．0716．
简介：AsimplespectrophotometricassayofH2O2andglucoseusingAgnanoparticleshasbeencarriedout.RelyingonthesynergisticeffectofH2O2reductionandultraviolet(UV)irradiation,Agnanoparticleswithenhancedabsorptionsignalsweresynthesized.H2O2servedasareducingagentintheAgnanoparticlesformationinwhichAg+wasreducedtoAg0byO2àgeneratedviathedecompositionofH2O2inalkalinemedia.Ontheotherhand,photoreductionofAg+toAg0underUVirradiationsalsocontributedtothenanoparticlesformation.ThesynthesizednanoparticleswerecharacterizedbyTEM,XPS,andXRD.TheproposedmethodcoulddetermineH2O2withconcentrationsrangingfrom5.010à7to6.010à5mol/L.Thedetectionlimitwasestimatedtobe2.010à7mol/L.SincetheconversionofglucosetogluconicacidcatalyzedbyglucoseoxidasewascompaniedwiththeformationofH2O2,thesensingprotocolhasbeensuccessfullyutilizedforthedeterminationofglucoseinhumanbloodsamples.Theresultswereingoodagreementwiththosedeterminedbyalocalhospital.Thiscolorimetricsensorthusholdsgreatpromisesinclinicalapplications.
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.
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![Crystal Structure, Nano-particle Morphology and Interaction with ATP of [ NH3 <b style='color:red'>CH</b><b style='color:red'>2</b> <b style='color:red'>CH</b>（ NH<b style='color:red'>2</b> ） <b style='color:red'>CH</b>3 ]<b style='color:red'>2</b> [ M（ Ⅵ ） <b style='color:red'>O</b><b style='color:red'>2</b> （ OC6 H4 <b style='color:red'>O</b>）<b style='color:red'>2</b> ] （M = Mo0. 6 W0. 4 ） and Its Activity to Promote DNA Cleavage](/image/thesis0 "Crystal Structure, Nano-particle Morphology and Interaction with ATP of [ NH3 <b style='color:red'>CH</b><b style='color:red'>2</b> <b style='color:red'>CH</b>（ NH<b style='color:red'>2</b> ） <b style='color:red'>CH</b>3 ]<b style='color:red'>2</b> [ M（ Ⅵ ） <b style='color:red'>O</b><b style='color:red'>2</b> （ OC6 H4 <b style='color:red'>O</b>）<b style='color:red'>2</b> ] （M = Mo0. 6 W0. 4 ） and Its Activity to Promote DNA Cleavage")
![[Mn3Ⅱ(<b style='color:red'>CH</b>3COO)6(H<b style='color:red'>2</b><b style='color:red'>O</b>)4·(H<b style='color:red'>2</b><b style='color:red'>O</b>)<b style='color:red'>2</b>]n的合成、结构与磁性研究](/image/thesis1 "[Mn3Ⅱ(<b style='color:red'>CH</b>3COO)6(H<b style='color:red'>2</b><b style='color:red'>O</b>)4·(H<b style='color:red'>2</b><b style='color:red'>O</b>)<b style='color:red'>2</b>]n的合成、结构与磁性研究")
![Structure of Tetra[β-（1,<b style='color:red'>2</b>,4-triazole-l-yl） propiophenone ] Dichloro NiCkel（Ⅱ） Solvate Hexahydrate Complex：[NiCl<b style='color:red'>2</b> （ C<b style='color:red'>2</b>H<b style='color:red'>2</b>N3<b style='color:red'>CH</b><b style='color:red'>2</b><b style='color:red'>CH</b><b style='color:red'>2</b>-COPh） 4 ]·6H<b style='color:red'>2</b><b style='color:red'>O</b>](/image/thesis2 "Structure of Tetra[β-（1,<b style='color:red'>2</b>,4-triazole-l-yl） propiophenone ] Dichloro NiCkel（Ⅱ） Solvate Hexahydrate Complex：[NiCl<b style='color:red'>2</b> （ C<b style='color:red'>2</b>H<b style='color:red'>2</b>N3<b style='color:red'>CH</b><b style='color:red'>2</b><b style='color:red'>CH</b><b style='color:red'>2</b>-COPh） 4 ]·6H<b style='color:red'>2</b><b style='color:red'>O</b>")
![Mo-Fe-S原子簇化合物[（MoS4）<b style='color:red'>2</b>FeL]3-（L:<b style='color:red'>O</b><b style='color:red'>2</b><b style='color:red'>CH</b>3CN,<b style='color:red'>O</b><b style='color:red'>2</b>,<b style='color:red'>O</b>）的氧化还原活性](/image/thesis3 "Mo-Fe-S原子簇化合物[（MoS4）<b style='color:red'>2</b>FeL]3-（L:<b style='color:red'>O</b><b style='color:red'>2</b><b style='color:red'>CH</b>3CN,<b style='color:red'>O</b><b style='color:red'>2</b>,<b style='color:red'>O</b>）的氧化还原活性")
![The structure and magnetic properties of μ3-oxotriiron（Ⅲ） complex [Fe3<b style='color:red'>O</b>（OBz）6（<b style='color:red'>CH</b>3OH）3]（NO3）（<b style='color:red'>CH</b>3OH）<b style='color:red'>2</b>](/image/thesis5 "The structure and magnetic properties of μ3-oxotriiron（Ⅲ） complex [Fe3<b style='color:red'>O</b>（OBz）6（<b style='color:red'>CH</b>3OH）3]（NO3）（<b style='color:red'>CH</b>3OH）<b style='color:red'>2</b>")
![Synthesis and Characterization of Surfactant-encapsulated Polyoxoanions: [(CnH<b style='color:red'>2</b>n+1)<b style='color:red'>2</b>N（<b style='color:red'>CH</b>3）<b style='color:red'>2</b>]12[Mo36（NO）4<b style='color:red'>O</b>108（H）<b style='color:red'>2</b><b style='color:red'>O</b>)16] （n=12, 18）](/image/thesis6 "Synthesis and Characterization of Surfactant-encapsulated Polyoxoanions: [(CnH<b style='color:red'>2</b>n+1)<b style='color:red'>2</b>N（<b style='color:red'>CH</b>3）<b style='color:red'>2</b>]12[Mo36（NO）4<b style='color:red'>O</b>108（H）<b style='color:red'>2</b><b style='color:red'>O</b>)16] （n=12, 18）")
![CRYSTAL STRUCTURE OF DI - NITRATOBIS（ETHYLCAPROLACTAM）URANYL（Ⅱ） UO<b style='color:red'>2</b>[<b style='color:red'>CH</b><b style='color:red'>2</b>（<b style='color:red'>CH</b><b style='color:red'>2</b>）4CONC<b style='color:red'>2</b>H5]<b style='color:red'>2</b>（NO3）<b style='color:red'>2</b>](/image/thesis9 "CRYSTAL STRUCTURE OF DI - NITRATOBIS（ETHYLCAPROLACTAM）URANYL（Ⅱ） UO<b style='color:red'>2</b>[<b style='color:red'>CH</b><b style='color:red'>2</b>（<b style='color:red'>CH</b><b style='color:red'>2</b>）4CONC<b style='color:red'>2</b>H5]<b style='color:red'>2</b>（NO3）<b style='color:red'>2</b>")
![Syntheses, Crystal Structures and Characterization of Two Zeotype Crystals of K4[Cr30（H<b style='color:red'>2</b><b style='color:red'>O</b>） 3（OOCH） 6] <b style='color:red'>2</b>[ P<b style='color:red'>2</b>W18<b style='color:red'>O</b>62]· 9.5H<b style='color:red'>2</b> <b style='color:red'>O</b> and K4[ Cr3<b style='color:red'>O</b>（ H<b style='color:red'>2</b><b style='color:red'>O</b>）3（ OOCH）6 ]<b style='color:red'>2</b>[ H3 P<b style='color:red'>2</b> W17Co（H<b style='color:red'>2</b><b style='color:red'>O</b>） <b style='color:red'>O</b>61]· 20H<b style='color:red'>2</b><b style='color:red'>O</b>](/image/thesis13 "Syntheses, Crystal Structures and Characterization of Two Zeotype Crystals of K4[Cr30（H<b style='color:red'>2</b><b style='color:red'>O</b>） 3（OOCH） 6] <b style='color:red'>2</b>[ P<b style='color:red'>2</b>W18<b style='color:red'>O</b>62]· 9.5H<b style='color:red'>2</b> <b style='color:red'>O</b> and K4[ Cr3<b style='color:red'>O</b>（ H<b style='color:red'>2</b><b style='color:red'>O</b>）3（ OOCH）6 ]<b style='color:red'>2</b>[ H3 P<b style='color:red'>2</b> W17Co（H<b style='color:red'>2</b><b style='color:red'>O</b>） <b style='color:red'>O</b>61]· 20H<b style='color:red'>2</b><b style='color:red'>O</b>")
![新型杂多蓝化合物[NH3（<b style='color:red'>CH</b><b style='color:red'>2</b>）<b style='color:red'>2</b>NH3]5[Cd（H<b style='color:red'>2</b><b style='color:red'>O</b>）][CdMo12^VO30（HPO4）6（H<b style='color:red'>2</b>PO4）<b style='color:red'>2</b>]·5H<b style='color:red'>2</b><b style='color:red'>O</b>的合成与晶体结构](/image/thesis14 "新型杂多蓝化合物[NH3（<b style='color:red'>CH</b><b style='color:red'>2</b>）<b style='color:red'>2</b>NH3]5[Cd（H<b style='color:red'>2</b><b style='color:red'>O</b>）][CdMo12^VO30（HPO4）6（H<b style='color:red'>2</b>PO4）<b style='color:red'>2</b>]·5H<b style='color:red'>2</b><b style='color:red'>O</b>的合成与晶体结构")
![Crystal Structure and Bioactivity of Complex [Gd（C10H9N<b style='color:red'>2</b><b style='color:red'>O</b>4）（C10H8N<b style='color:red'>2</b><b style='color:red'>O</b>4）（H<b style='color:red'>2</b><b style='color:red'>O</b>）3]<b style='color:red'>2</b>·phen·4H<b style='color:red'>2</b><b style='color:red'>O</b>](/image/thesis16 "Crystal Structure and Bioactivity of Complex [Gd（C10H9N<b style='color:red'>2</b><b style='color:red'>O</b>4）（C10H8N<b style='color:red'>2</b><b style='color:red'>O</b>4）（H<b style='color:red'>2</b><b style='color:red'>O</b>）3]<b style='color:red'>2</b>·phen·4H<b style='color:red'>2</b><b style='color:red'>O</b>")
![Vanadium Haloperoxidases Model Compounds： Synthesis, Structural Characterization and Mimic Catalytic Bromination Activity of [VO（C_<b style='color:red'>2</b><b style='color:red'>O</b>_4）（<b style='color:red'>2</b>,<b style='color:red'>2</b>′-bipy）（H_<b style='color:red'>2</b><b style='color:red'>O</b>）]·C_<b style='color:red'>2</b>H_5OH and VO（C_<b style='color:red'>2</b><b style='color:red'>O</b>_4）（phen）（H_<b style='color:red'>2</b><b style='color:red'>O</b>）](/image/thesis19 "Vanadium Haloperoxidases Model Compounds： Synthesis, Structural Characterization and Mimic Catalytic Bromination Activity of [VO（C_<b style='color:red'>2</b><b style='color:red'>O</b>_4）（<b style='color:red'>2</b>,<b style='color:red'>2</b>′-bipy）（H_<b style='color:red'>2</b><b style='color:red'>O</b>）]·C_<b style='color:red'>2</b>H_5OH and VO（C_<b style='color:red'>2</b><b style='color:red'>O</b>_4）（phen）（H_<b style='color:red'>2</b><b style='color:red'>O</b>）")