学科分类
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430 个结果
  • 简介:TwonewcoenzymeB12analogues,2’,5’-dideoxycytidylcobalamin(2a)and2’,5’-dide-oxyuridinylcobalamin(2b),andtwoothers,2’,5’-dideoxyadenosylcobalamin(2c),and5’-deoxy-thymidylcobalamin(2d)werepreparedbyanimprovedmethod.AllthefouranalogueswereinvestigatedbyUV-visand2D1HNMRspectroscopy.Thecomparisonsanddiscussionabouttheirspectroscopicpropertiesweredone.

  • 标签: COENZYME B12 analogues COBALAMIN 2’-deoxynucleoside UV-VIS
  • 简介:Treatmentof4-amino-3-(1-aryl-5-methyl-1,2,3-triazol-4-yl)-5-mercapto-1,2,4-triazoles/2-amino-5-(1-aryl-5-methyl-1,2,3-triazole-4-yl)-1,3,4-thiadiazoleswithbenzaldehyde,acetoneandω-bromoacetophenonewastestedandcompared.ThetitlecompoundsSchiffbases,amides,imidazolo[2,1-b]-1,3,4-thiadiazolesand7H-s-triazolo[3,4-b]-1,3,4-thiadiazineshavebeenconfirmedbyelementalanalyses,^1HNMR,IRandMSspectra.AllthecompoundshavealsobeenscreenedfortheirantibacterialactivitiesagainstB.subtilis,S.aureusandE.coli.

  • 标签: 合成 抗菌活性 4-氨基-3-(1-芳基-5-甲基-1 2 3-三唑-4-基)-1 3 4-噻重氮 衍生物
  • 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.

  • 标签: carbonyl coordinated nitrate NITRATOBIS NO3 ONC2H5
  • 简介:Newmethodsfordehydrogenationofsteroidal2,5(10)-dieneswith2,3-dichloro-5,6-dicyano-1,4-benzoquinone(DDQ)orpyridiniumhydrobromideperbromide(PHP,Py·HBr·Br2)toaromaticAringsteroidinquantitativeyieldinshorttimearedescribed.

  • 标签: dichloro AROMATIC steroidal REAGENT readily neutral
  • 简介:Halfsandwichirondicarbonylcomplex[η5-C5H3(t-Bu)2]Fe(CO)2Cl(1)reactswith1,2-dilithiumdiselenocarboraneLi2Se2C2B10H10(2)togiveabinuclearironcarboranecomplex[η5-C5H3(t-Bu)2]2Fe2(CO)3*Se2C2B10H10(3).TheX-raydiffractionanalysisofcomplex3revealsthatoneoftheironatomsischiral.

  • 标签: Carborane Halfsandwich IRON complex Chirality Molecular
  • 简介:TheepoxidationofallylchloridewithH2O2onTi-ZSM-5preparedbyisomorphoussubstitutionofHZSM-5withTiCl4gaswasstudied.TheresultsshowthatTi-ZSM-5hasahighcatalyticefficiencyfortheepoxidationofallylchloride.TheH2O2utilizationreaches99.50%whentheallylchloride/H2O2molarratiois>1.Theeffectofsolventspecies,catalystconcentration,H2O2andallylchlorideconcentrationandreactiontemperatureontheepoxidationwasinvestigatedsimultaneously.Itisfoundthatmethanolisthebestsolventforthereaction.Thereactionrateequationwithv=k[Cat.][H2O2]1/2-[C3H5Cl]andtheapparentactivationenergywithEa=63.462kJ/molareobtainedaccordingtothekineticsstudy.

  • 标签: TI-ZSM-5 EPOXIDATION of ALLYL chloride epichloro-hydrin
  • 简介:Reactionsofthe6-hydroxy-thiopyrano[3,4-c]pyridine-5-carbonitrilederivative1withα-halo-carbonylcompoundsgavetheortho-substitutedintermediates2a-cwhichwereconvertedintofuro[2,3-b]thiopyrano[4,3-d]pyridines3a-cbyfusionofafuranmoietyunderbasicconditions.Furthercyclizationof3a-cledtoafusionofapyrimidinering,yieldingthetetracyclicproducts6,7and8.Inaddition,condensationof6withvariousaromaticaldehydesaffordedthecorrespondingimines9a,b.Mannichreactionof7gaveproducts10a,b.

  • 标签: Synthesis AROMATIC ALDEHYDES products MANNICH reaction
  • 简介:借助密度泛函理论,用B3LYP和BP86方法,对一系列潜在的新型高能密度材料分子H2N5MN5H2(M=Be,Mg,Ca,Zn,和Cd)进行了理论预测研究.结果表明,这些材料分子都非常稳定,不容易分解,其中H2N5MN5H2最稳定.金属离子的配位作用对化合物的稳定起了重要作用.配体H2N5也因从金属M获得一个电子变成H2N^-离子而变得更稳定.

  • 标签: 高能密度材料 密度泛函理论 稳定性
  • 简介:运用G98W程序,采用Lan12dz基组,对茂金属配合物[2,5-(Me3Si)2MeC5H2FeI(CO)2]进行从头算研究,探讨了配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律,以及一些前线分子轨道的组成特征等.结果表明,标题配合物在能量上可作为结构单元而稳定存在.该结构单元为茂金属配合物的合成、分子组装分析和催化活性研究提供理论依据.

  • 标签: 茂金属 从头算 电子结构
  • 简介:利用2种杂化的密度泛函DFT方法(BHLYP和B3LYP),2种纯DFT方法(BLYP和BP86),以DZP++为基函数对Cl2O5/Cl2O5-的平衡构型进行了量子化学计算,研究了它们的几何构型、相对能量和振动频率,并对Cl2O5/Cl2O5-体系的电子亲和势进行了理论预测.

  • 标签: 二氯氧化物 分子结构 密度泛函 电子亲和势
  • 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(CH22NH3]5[Cd(H2O)][CdMo12^vO30(HPO4)6(H2PO4)25H2O.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.

  • 标签: 杂多蓝 水热合成 晶体结构 中孔材料
  • 简介:Thesynthesisandspectrophotometricpropertiesof2-(6-methyl-2-benzothiazolylazo)-5-diethylaminophenol(MBTAE),andtheuseofitasaprecolumnderivatizingreagenttoseparateCo(Ⅱ),Ni(Ⅱ),Rh(Ⅲ)andIr(Ⅳ)complexesbyHPLCarediscussed.Whenthemobilephaseconsistsofmethanol/water(90/10Ⅴ/Ⅴ),acetatebufferwithpH4.0and5×10-5mol/LEDTAsolution,thefourcomplexesCanbeseparatedwithin9minonODScolumn.Thedetectionlimits(20μLsamplesize)are0.059ppb,0.062ppb,0.053ppband0.049ppbforCo(Ⅱ),Rh(Ⅲ),Ni(Ⅱ)andlr(Ⅳ)respectivelyatasignal-to-noiseratioof3.

  • 标签: COBALT RHODIUM NICKEL IRIDIUM HPLC
  • 简介:4,4-Dialkyl-2-oxazolin-5-onesarepreparedbyonestepreactionof2-oxazolin-5-onewiththemagnesiummethylcarbonate(MMC)andalkyIhalides.Itisanovelandconvenientmethodforsynthesisofα,Υ-disubstitutcdα-aminoacidbyhydrolysisof4,4-dialkyl-2-oxazolin-5-ones.

  • 标签: carbonate HYDROLYSIS ACID DISUBSTITUTED CONVENIENT STARTING
  • 简介:STUDYONTHEREARRANGEMENTREACTIONOF-AMINO-1-AMINOCARBONYL-1,,ANDITSANALOGUES¥RongJianLU;HuaZhengYANG;BaoYingQIAN;HaiYanDENG(N...

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  • 简介:多代替的dihydrofurans是为自然产品和药品的合成的珍贵中介。可观的注意集中于发展有效并且为他们的准备的regioselective方法。把K2CO3用作一个底,与fur-2-oylmethyltriphenylarsonium溴化物1的反应和乙醇2-acetyl-3-arylacrylate2在在房间温度的tetrahydrofuran,我们发现一个有效协议被完成综合trans-3-aryl-4-carbethoxy-2,3-dihydro-2-fur-2-oyl-5-methylfurans3在有高stereoselectivity的好产量。化合物3的结构被红外,1HNMR,MS和HRMS证实。为3的形成的机制被建议。

  • 标签: 选择性铅版合成 叶立德 氢化砷 二氢呋喃
  • 简介:Thesynthesisof(S)-2-(3-arylacrylamido)-3-{4-[2-(5-methyl-2-phenyloxazol-4-yl)ethoxy]phenyl}propanoicacidsisdescribed.TheirstructureswereconfirmedbyH-NMR.

  • 标签: 丙酸 合成方法 分子结构 核磁共振
  • 简介:一系列1,3二度(2-alkyltetrazol-5-yl)triazenes被钠亚硝酸根的处理在高收益综合了并且盐酸有substituted-5-aminotetrazoles的酸。所有混合物充分用红外光谱学被描绘,1HNMR和13CNMR光谱学和高分辨率团分光计(HRMS)。大多数这些triazenes展出与TNT可比较、低的好爆炸性能融化从81的点??????獩硯穡汯湩吗?

  • 标签: 三氮烯 烯类 合成 官能化 NMR光谱 表征
  • 简介:Theneworganic-inorganiccompound,[C_6H_7N_2O_2]_3TeCl_5·2Clwassynthesizedanditsstructurewasdeterminedatroomtemperatureinthetriclinicsystem(P~-1)withthefollowingparameters:a=10.5330(11)?,b=10.6663(11)?,c=15.9751(16)?,α=82.090(2)°,β=71.193(2)°,γ=68.284(2)°andZ=2.ThefinalcycleofrefinementledtoR=0.057andRw=0.149.ThecrystalstructurewasstabilizedbyanextensivenetworkofN--H···Clandnon-classicalC--H···Clhydrogenbondsbetweenthecationandtheanionicgroup.Severalthermalanalysistechniquessuchasthermogravimetricanalysis,differentialscanningcalorimetricanalysisandevolvedgasanalysiswereused.Weusedisoconversionalkineticsmethodstodeterminethekineticsparameters.Weobservethatthedecompositionof[C_6H_7N_2O_2]_3TeCl_5·2Clentailstheformationhydrochloricacidofnitroanilineasvolatiles.Theinfraredspectrawererecordedinthe4000–400cm~(-1)frequencyregion.TheRamanspectrawererecordedintheexternalregionoftheanionicsublatticevibration50–1500cm~(-1).TheopticalbandgapwascalculatedfromtheUV-VisabsorbancespectrausingclassicalTaucrelationwhichwasfoundtobe3.12and3.67eV.

  • 标签: 结构分析 光学性质 合成 化合物 紫外-可见吸收光谱 差示扫描量热分析