简介:Thereactionof1-phenyl-3-methyl-4-benzoyl-2,5-dihydro-1H-pyrazol-5-one(PMBP)andmethyldithiocarbazate(mdtc)inmethanolresultsinformationofayellowcrystallinesolid,adductof1-phenyl-3-methyl-4benzoyl-2,5-dihydro-lH-pyrazol-5-oneandmethyldithiocarbazate.Whentheyellowsolidsweredissolvedinamixtureofmethanolandether(1:4),aredcrystal,whichisanoxidationproductoftheformer,wasobtainedbyallowingsolventtoevaporateforafewdaysatroomtemperature.TheX-rayanalysisoftheredcrystalindicatesthatitisanoveldisulfidewithaspecialstructurelikea“U”conformationinthesolidstate.
简介:α-Aminonitrileswerepreparedefficientlyfromanodiccyanationofα-aminoester.Theeffectofdifferentsolventsandelectrolyteswasstudied.Theotherbyproductswereanalyzed.
简介:在磷酸钠-磷酸二氢铵-高锰酸钾体系中对镁合金进行化学转化处理.研究了磷酸钠、磷酸二氢铵、高锰酸钾、温度、时间和添加剂对转化膜性能的影响.通过对转化膜结构、成分及性能的测试评价,得到了性能较好的化学转化溶液配方:Na3PO4为5g·L^-1,NH4H2PO4为15g·L^-1,KMnO4为1g·L^-1,添加剂(NH4)5Mo7O24为0.5g·L^-1.由SEM可观察到转化膜的表面成“干枯河床”状.XRD和EDS检测表明,膜层的主要成分是Mg,Al12Mg17和无定形相,膜层表面主要有Mn,Mg,K,O和Al等元素组成.腐蚀实验和电化学测试表明,添加剂能够降低转化膜的腐蚀率,转化膜较基体的腐蚀电位正移了0.73V,提高了镁合金的耐蚀性.
简介:Wehavesuccessfullysynthesized1-(2′-Phenyl)cycloproply1-2,3-epoxypropan-1-ol3,whichwillbeappliedtothekineticsstudyofoxiranylcarbinylradical.
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.
简介:利用Gaussian03软件包,采用多种方法和多种基组对CCl和CCl2分子的基态结构进行优化计算,优选出B3P86/6-311+G(3df)方法对CCl分子进行计算得到基态为X2Π、键长RCCl=0.16442nm,谐振频率ωe=886.3062cm-1;优选出B3P86/6-311G(2df)方法对CCl2分子进行计算得到基态为X1A1,平衡核间距RC—Cl=0.17194nm、键角βCl—C—Cl=109.2457°、离解能De=3.4635eV,并计算出了谐振频率和力常数,其结果与实验值符合很好.并采用多体展式理论推导出CCl2自由基的解析势能函数,其等值势能图准确呈现出CCl2分子的结构特征及能量变化曲线.由此讨论了Cl+CCl和C+ClCl分子反应的势能面特征.可用于研究该分子的微观反应动力学特性.
简介:Aseriesofnovel1H-benzimidazol-1-ylacetatesand1H-benzimidazol-1-ylpropionatescontaining1H-1,2,4-triazolemoietyweresynthesizedundermicrowaveirradiationbymulti-stepreactions,inyieldsof87-94%.TheirinvitroantifungalactivitiesagainstBotrytiscinereaandSclerotiniasclerotiorumwereevaluatedbymycelialgrowthratemethod.AllthetargetcompoundsexhibithighactivitiesagainstB.cinereawiththeEC50valuesof7.96-21.74μg/mL,higherthanthatofcarbendazim.
简介:Thehydrolysisreactionof(±)-2-acetamido-3-hydroxy-1-(4-nitrophenyl)-1-propanone[(±)-1],anintermediateofchloramphenicol,wasstudiedandthreedifferentproductswereobtainedrespectivelyunderdifferentreactionconditions.Theresolutionofhydrolysisproduct(±)-2-amino-3-hydroxy-1-(4-nitrophenyl)-1-propanone[(±)-3]wascarriedout.Aprocessofcrystallization-inducedasymmetrictransformationwasobservedandupto76%oftheopticallypureenantiomerwasobtainedintheresolutionof(±)-3.
简介:New[1+1]and62-membered[2+2]Schiffbasemacrocyclescontaininga2,6-diamidopyridinesubunithavebeensynthesizedbycondensationreactionoftheprecursorspyridine-2,6-dicarboxamideand1,10-bis(20-formylphenyloxy)decaneinthepresenceofphosphoricacidviaaone-potprocess.Thecyclocondensedproductswereeffectivelyisolatedbygelcolumnchromatographyandcharacterizedby~1HNMR,FTIR,massspectrometryandX-rayanalysis.Thetwomacrocycleshaveatwistedstructure,andnotanopen‘circular’conformationinthesolidstate.
简介:SYNTHESISANDANTI-HUMANIMMUNODEFICIENCYVIRUS-1(HIV-1)ACTIVITYOF9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE(1)ANDITSREGIOISOMER3-(2-PHO...
简介:TwopossiblereactionmechanismsofVS~+(~3∑~-,~1Γ)withCOinthegasphasehavebeenstudiedbyusingB3LYP/TZVPandCCSD(T)/6-311+G(3dr,3pd)methods:theO/Sexchangereaction(VS~++CO→VO~++CS)andtheS-transferreaction(VS~++CO→V~++COS).Thetworeactionsproceedviatwo-stepandone-stepmechanism,respectively.ThebarriersofthetripletandsingletPESsare30.6and50.9kcal/mol,respectively,forO/Sexchangereactionand7.3and50.2kcal/mol,respectively,fortheS-transferreaction.Theresultsindicatethatthetripletgroundstatereactionismorefavorable,andtheS-transferreactionismorefavorablethantheO/Sexchangereaction,whichisingoodagreementwiththeexperimentalobservation.
简介:Fourteennew1-acyl-5-arylbiuretsweresynthesizedbythereactionofarylureaswithacylisocynantes.Thelatterwasobtainedfromacylchlorideandleadcyanateindichloromethane,usingpyridineascatalyst.Thestructuresofcompounds3a-nwereconfirmedbyIR,1HNMRandMSspectra.
简介:Thediffusionbehaviorofpolystyrenewithnarrowmolecularweightdistributionat20℃in1,4-dioxanewasinvestigatedbythephotoncorrelationspectroscopy.Thecumulantmethodwasemployedfortheanalysisoftheintensity-intensityautocorrelationfunctionmeasuredoverawiderangeofthescatteringvector.ThediffusioncoefficientDwasdeterminedasthefunctionofconcentrationCinthemolecularweightrangeof3.0×104-1.20×106.Inalowconcentrationrange,DwasfoundtobelinearlydependentonC,whichhasbeenfoundforsomeothersystems.ThedependenceofDonmolecularweightatinfinitedilutioncanbewrittenasanempiricalformulaD0=kDM-γM,theexponentγ(0.576±0.01)isingoodagreementwiththeresultofthescalingtheory.
简介:Promotedbystannoussalts,1,1,1-trichloro-2,2,2-trifluoroethanereactsreadilywithaliphatic,aromatic,andα,β-unsaturatedaldehydesgivingthecorrespondingalcoholsbearingaCF3CCl2-moietyingoodtoexcellentyields.ThesealcoholsarefartheroxidizedbyJonesreagentgivingthecorrespondingketonesinhighyields.
简介:AseriesofnovelN-(3-furan-2-yl-1-phenyl-1H-pyrazol-5-yl)amidesderivativesweredesignedandsynthesized.Theirstructureswereconfirmedby1HNMR,13CNMRandHRMS.Alltitlecompoundswereevaluatedfortheirherbicidalandantifungalactivities.Preliminarybioassayresultsindicatedthatthetitlecompoundsshowedgoodtomoderateherbicidalactivityat1000mg/L.Compound6qpresentedthebestactivityagainstDigitariasanguinalis(L)Scop.,AmaranthusretroflexusL.andArabidopsisthalianawithaninhibitiondegreeoffive.Compound6dalsoshowedaninhibitiondegreeoffiveagainstD.sanguinalis.Inaddition,at50mg/L,mostcompoundsexhibitedgoodinvitroantifungalactivityagainstSclerotiniasclerotiorum,withcompound6cshowingover90%antifungalactivityagainstS.sclerotiorumandPelliculariasasakii.