简介：以Keggin型钨硅酸H4[SiW（12）O（40）]·24H2O和MN（2＋）为原料,4,4′-联吡啶（4,4′-bipy）为有机前驱体,水和二甲基亚砜（DMSO）为混合溶剂,在水热条件下,4,4′-bipy发生N-甲基化,并与DMSO共同修饰[SiW（12）O（40）]（4-）阴离子,形成了1个钨硅酸盐基无机-有机杂化化合物（CH3）2bipy）（（CH3）2SOH）2[SiW（12）O（40）].通过元素分析、红外光谱（IR）、热重（TG）及X-射线单晶衍射分析对该化合物进行了表征,初步探讨了该化合物的形成条件,并研究了其在水溶液中的电化学性质及其对H2O2还原的电催化活性.

简介：AbinitiomolecularorbitalcalculationsofdoublynegativechargedB16H162-(D2)andneutralB16H16(Td)havebeendoneattheHF/6-31Glevel.TheyarepredictedtobechemicallyandkineticallystablebyvibrationalanalysesontheirrespectiveenergyhypersurfaceoftheHF/6-31Glevel.ThegeometricalstructureofthespeciesB16H1622-(D2)wasdiscussed.

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简介：ＴＨＥＲＥＡＣＴＩＯＮＯＦｐ－ＮＩＴＲＯＰＨＥＮＹＬＳＵＬＦＯＮＹＬＡＣＥＴＯＮＩＴＲＩＬＥＷＩＴＨα，β－ＵＮＳＡＴＵＲＡＴＥＤＥＳＴＥＲＳＡＮＤＮＩＴＲＩＬＥＳ￥ＧｕｏＲｅｎＹＵＥａｎｄＺｈｅｎｇＺｈａｎｇ（ＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｓｔ...

简介：用简单可行的方法合成了功能化的石墨烯（GNSPF6）和磁铁掺杂的还原氧化石墨烯（RGO-Fe3O4）,并进一步研究了pH值、接触的时间和温度对它们吸附亚甲基蓝（MB）的影响.结果表明,随着pH值和温度的增加其吸附量也随之变大,从而说明该吸附过程是自发吸热的.因为GNSPF6的吸附过程只用了不到20min的时间,所以它的吸附是高效的.用经典的准一级反应、准二级反应和粒内扩散模型对其吸附过程进行动态分析,从结果可以发现,准二级动力学模型比准一级动力学模型更适用于描述吸附过程.采用传统的Langmuir,Freundlich和L-F吸附等温线模型来模拟分析数据,在20℃时,由Langmuir吸附等温线模型模拟分析得知GNSPF6和RGO-Fe3O4对MB的最大吸附量分别为374.4和118.4mg/g.

简介：采用ＧＣ／ＭＳ／ＭＳ的选择反应监控（ＳＲＭ）法检测尿中甲基睾酮的人体代谢物，与ＧＣ／ＭＳ的选择离子检测（ＳＩＭ）法比较，ＳＲＭ法有更高的选择性和确证能力。该种检测方法的建立，可以更有效地判定阳性尿。

简介：InanefforttoutilizeNMRtechniquefortheanalysisofthestructuralcomponentsofwoodandbiomassessuchaslignin,wemadeacomparativestudyoflignincontentsofseveraltypesoflignocellulosicmaterialsbothbeforeandafterenzymatichydrolyses.Tothisend,EucalyptusGlobulus,Norwaysprucethermomechanicalpulp(TMP)cornstoverandEucalyptuskraftpulpwereball-milledandtreatedwithcellulasetopreparematerialswithhighlignincontents.Thesematerialswereanalyzedvia31PNMRinionicliquids.Theresultsshowthatthecontentsofvariousfunctionalgroupsforthelignocellulosicmaterialsafterenzymatichydrolysesaregenerallyinagreementwiththosefromtheircorrespondingenzymaticmildacidolysisliginins(EMALs),indicatingthat31PNMRanalysisoflignocellulosicmaterialsinionicliquidsisapromisingmethodforquantitativecharacterizationoflignocellulosicmaterials.

简介：用量子化学原理,CIS/6-31＋G（d,p）方法研究了2-甲基环戊酮离子前6个激发态的解离过程,通过虚频的振动分析,计算其可能产物,寻求2-甲基环戊酮离子的解离通道和解离产物.

简介：采用甲基纤维素（MC）凝聚剂重量法测定二氧化硅的含量,对溶液体积、甲基纤维素（MC）用量、温度等因素对硅酸凝聚的效果进行了优化研究,并对甲基纤维素凝聚剂与动物胶凝聚剂进行了比较。实验结果表明,在盐酸介质中,甲基纤维素对硅酸有极强的凝聚能力,甚至在室温条件下也能使硅酸大量凝聚。另外在沉淀中夹杂的铁、铝等氧化物少,操作简便,分析时间短。

简介：采用对称性破损态方法结合密度泛函理论,选用反铁磁双核配合物[Cu2（MMBPT）2Cl4（H2O）2.5]（MMBPT=3-甲基-4-对甲基苯基-5-（2-吡啶）-1,2,4-三唑）作为研究对象,通过与实验数据相比较,探讨了不同密度泛函方法与基组对计算铜配合物交换耦合常数的准确度.结果表明,4种混合密度泛函DFT（B3LYP,B3P86,B3PW91和PBE0）的计算结果都能和实验所观察到的值-31cm-1符号一致,但只有B3PW91方法得到的结果和实验结果吻合程度最好,同时采用方法B3PW91方法计算所得的交换耦合常数Jab对基组的依赖性较大.研究表明,2个Cu（Ⅱ）离子之间弱的反铁磁相互作用主要源于单占据分子轨道SOMOs小的能量劈裂.

简介：π-Conjugatedpoly(p-phenyleneethynylene)withtheinterruptionoftheconjugationbyabutyleneunitwassynthesized.Itsabsorption,PLandELspectrawereinvestigatedrespectively.Thespectralpeaksshiftedtothehigherenergysidewiththeinterruptionoftheconjugationlengths.Themodelcompoundwassynthesized,bywhichtheresultswereproved.ThethermalcharacteristicsofthepolymerwasdeterminedbyDSCandTGA,indicatingthatthepolymerhasagoodthermalstability.Theelectroluminescence(EL)inthegreenregionofthespectrumwithamaximumat500nmwasobservedfromthepolymerfilmssandwichedbetweenindium-tin-oxideandanAlelectrode.

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简介：AnovelacrylicmonomerbearingaromaticetherealitygroupN-(p-phenoxy-phenyl)methacrylamide(MAPOA)wassynthesizedandpolymerized.ThefluorescencespectraofMAPOAanditspolymerwerestudied,showingthatthepolymerdisplaysastrongerfluorescencethanitsmonomeratthesamechromophoreconcentration.ThefluorescenceofP(MAPOA)wasquenchedbyaddingelectrondeficiencymonomerssuchasMMA,ANetc..Itisanotherexampleofshowingthe"fluorescencestructuralself-quenchingeffect"aswereportedpreviously,fromwhichitisdemonstratedagainthatthisphenomenonisnotanaccidentalonebutacommoneffectforacrylicmonomersbearingelecton-donatingchromophores.ThephotopolymerizationofANsensitizedbyMAPOAandP(MAPOA)wasstudied.Thekineticequationofthepolymerizationwasobtainedandrepresentedasfollows:Rp∝[MAPOA]0.38×[AN]0.78,Rp∝[P(MAPOA)]0.33×[AN]0.71TheoverallactivationenergiesweredeterminedtobeEa=24.22kJ/mol(MAPOA)andEa=26.31kJ/mol[P(MAPOA)]respectively.ThefluorescenceanalysisoftheresultedP(AN)showedthatthesensitizeralsoenteredintotheP(AN)chains.AmechanismoftheformationofachargetransfercomplexandfreeradicalinitiationwassuggestedforthephotopolymerizationofANsensitizedbyMAPOAandP(MAPOA).

简介：标题化合物C26H26O5以2,3-萘二甲醛和5-甲基-1,3-环己二酮为原料,在醋酸溶剂中,室温下经搅拌多组分一锅法合成得到.其结构通过单晶X-射线衍射法确定,晶体属单斜晶系,空间群P21,相对分子质量Mr=418.47,晶胞参数a=0.99004（8）nm,b=1.09098（9）nm,c=1.04246（11）nm,V=1.08753（17）nm3,Z=2,晶胞密度Dc=1.278g/cm3,吸收系数μ=0.088mm-1,单胞中电子的数目F（000）=444.晶体结构用直接法解出,经全矩阵最小二乘法对原子参数进行修正,最终的偏离因子为R1=0.0533,wR2=0.1293.在晶体结构中新形成的吡喃环为半椅式构象,而茚中五元环则为信封式构象.

简介：Apartiallysubstitutedβ-cyclodextrinchiralstationaryphasewaspreparedbythereactionofphenylisocyanate.TheenantiomersofaseriesofO,O-diethyl(p-methylbenzenesulfonamido)-aryl(oralkyl)-methylphos-.phonateswerestudiedonthepreparedphenylcarbamatederivativeβ-cyclodextrinbondedphaseandacommercial(S)-(.+)-l-(l-naphthyl)ethylcarbamatederivativeβ-cyclodextrinbondedphaseonnormalphasechromato-graphiccondition.Resultsshowthatthepreparedphenylcarbamatederivativeβ-cyclodextrinbondedphasehasbetterenantiomericselectivitytotheseriesofcompounds.Achiralrecognitionmechanismwassuggestedfortheseparationofthesenovelorganicphosphorusenantiomers.

简介：IntroductionThesynthesesandcharacterizationofporphyrinsandmetalloporphyrinshavebeenstudiedextensively[1].Hemoglobin,myoglobinorcytochromeP450,hasbeenappliedasamodelcompound[2].WongC.P.etal.[3]synthesizedthefirstlanthanideporphyrin,acetylacetonatetetraphenylporphyrineuropium,in1974.

简介：Thetitlecopolymer(PDEBO)wassynthesized.ThethermalcharacteristicsofthepolymerweredeterminedbymeansofDSCandTGA,revealingthatthepolymerhasagoodthermalstability.TheX-raydiffractionmeasurementsofthethinfilmsshowedthatthepolymerisdisorder.Electroluminescence(EL)inthegreenregionofthespectrumwithamaximumat500nmwasobservedfromthepolymerfilmssandwichedbetweenindium-tin-oxideandanAlelectrode.

简介：分析鉴定ApoCⅢ转基因阳性小型猪.从仔猪尾中提取基因组DNA,通过PCR和Southernblotting等手段进行鉴定;从仔猪肝、小肠、心、肾、肺、脾、胃以及皮肤等冰冻组织以Trizol法提取RNA,以RT-PCR手段进行检测分析.经过对18头仔猪进行PCR分析,显示其中的15头含有人ApoCⅢ基因,随后的测序和Southernblotting亦证实,猪的基因组中已经整合有人ApoCⅢ基因.RT-PCR证实人apoCⅢ基因已经在转基因小型猪的肝脏和小肠中进行了翻译.本研究成功制备了人ApoCⅢ转基因小型猪,可作为高脂血症与动脉粥样硬化疾病之间关系很有价值的研究模型.

简介：Aseriesofcarboxylate-substitutedtrinudearmolybdenumdus-tercompoundsformulatedasMo3S4(DTP)3(RCO2)(L),whereRffiH,CH3,C2H5,CH2Cl,CCl3,R^1C6H4(R^1isthegrouponthebenzeneringofaromaticcarboxylate),L=pyridine,CH3CN,DMF,havebeensynthesizedbytheligandsubstitu-tionreaction.Thedissociationoftheloosely-coordinatedligandLfromtheclustercorewasstudiedby^31pNMR.Thedissocia-tionprocessofLisrelatedtothesolvent,temperature,andacidityofcarboxylategroups,soastoaffectthesolutionstruc-tureandreactivepropertiesoftheduster.Thelong-distancein-teractionbetweenligandsRCO2andListransportedbyMo3S4core.

简介：综合运用密度泛函理论、分子力学、统计学及比较分子力场分析等方法研究了抗肿瘤药物5,8-二甲基乙酰紫草素衍生物的二维（2D）、三维（3D）定量构效关系（QSAR）.所建最优2D-QSAR方程的交叉验证系数（q^2）和拟合相关系数（R^2）分别为0.618和0.736.CoMFA模型的q^2和非交叉验证系数（r^2）分别为0.703和0.982,预测相关系数R^2pred为0.746.结果表明,所建立的2D/3D-QSAR模型都具有良好的统计学意义及合理、可信的预报能力,可以预测未知化合物的活性。基于此研究结果,设计了4个具有较高抗肿瘤活性的新化合物.