简介：应用密度泛函理论中的ω-B97XD/6-311＋G（d,p）方法,对甲湛分子团簇[CH2O]n（n=1～4）的空间结构进行了优化,得到了这些团簇的基态结构,并对其红外光谱,核磁共振谱的性质进行了研究.结果表明,当甲醛分子构成稳定的多分子团簇时,团簇中的每个分子仍然为平面结构,分子间将形成氢键,并且团簇中的各个分子共面.与单分子甲醛相比,多分子团簇的红外光谱,会出现许多与分子间氢键振动有关的新的吸收峰.当甲醛分子形成团簇时,13C核和17O核的核磁共振谱线会发生劈裂现象,这与电荷分布的对称性的破缺有关;而1H的核磁共振谱中将会出现新的条纹,这是由分子间的氢键的形成引起的.本文的研究可为甲醛团簇的识别、检测及性质研究提供理论依据.
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：Nanostructuredγ-Al2O3withhighsurfaceareaandmesoporousstructurewassynthesizedbysol-gelmethodandemployedascatalystsupportfornickelcatalystsinmethanereformingwithcarbondioxide.ThepreparedsampleswerecharacterizedbyXRD,N2adsorption-desorption,TPR,TPO,TPH,NH3-TPDandSEMtechniques.TheBETanalysisshowedahighsurfaceareaof204m2g-1andanarrowpore-sizedistributioncenteredatadiameterof5.5nmforcatalystsupport.TheBETresultsrevealedthatadditionoflanthanumoxidetoaluminumoxidedecreasedthespecificsurfacearea.Inaddition,TPRresultsshowedthatadditionoflanthanumoxideincreasedthereducibilityofnickelcatalyst.Thecatalyticevaluationresultsshowedanincreaseinmethaneconversionwithincreasinglanthanumoxideto3mol%andfurtherincreaseinlanthanumcontentdecreasedthecatalyticactivity.TPOanalysisrevealedthatthecokedepositiondecreasedwithincreasinglanthanumoxideto3mol%.SEMandTPHanalysesconfirmedtheformationofwhiskertypecarbonoverthespentcatalysts.AdditionofsteamandO2todryreformingfeedincreasedthemethaneconversionandledtocarbonfreeoperationincombinedprocesses.
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：为了研究旁路／离线人工湿地系统在净化水体时的温室气体排放状况及其与环境因子的关系，于2010年7～11月，采用静态箱～气相色谱法，对罗马湖旁路／离线人工湿地系统的3个不同景观结构单元f温榆河龙道河交叉处河岸带S1采样点、龙道河河道s2采样点和罗马东湖湖岸带s3采样点）的CO2、CH,和N2O排放通量进行了同步采样和对比研究，探讨了影响温室气体排放的主要环境因子。研究结果表明，该湿地系统CO2、CH。和N：O的排放通量都有明显的时空变化特征。从空间上看，S1采样点和s2采样点的CO：月平均排放通量较高，分别为73．5mg／（m2．h）和75．1mg／（m2．h），与其表层（0--5cm）沉积物中较高的有机质含量（7．04±29．4g／kg）有关。S2采样点的CH4月平均排放通量[4．78mg／（m2·h）]高于s1采样点[1．59mg／（m2·h）]和s3采样点[1．70mg／（m2·h）]，其与该采样点水体中的氧化还原电位显著负相关（r=-0．779，p〈0．01）。3个不同景观结构单元的N2O排放通量差异不大[0．022~0．025mg／（m2．h）】；相关性分析结果表明，N2O排放通量与表层沉积物的N02-—N含量显著正相关fr=0．689，p〈0．05）。从时间上看，水温是影响旁路／离线人工湿地系统运行时CH4和N2O排放通量的重要环境因子。
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.
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![甲醛分子团簇[<b style='color:red'>CH</b><b style='color:red'>2O</b>]n（n=1～4）波谱特性的研究](/image/thesis0 "甲醛分子团簇[<b style='color:red'>CH</b><b style='color:red'>2O</b>]n（n=1～4）波谱特性的研究")
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