学科分类
/ 6
104 个结果
  • 简介:利用Gaussian-94计算程序中的B3LYP方法,在6-311+G(2d)6d基组下,对Si5,Si5H3,Si5H6,Si5Li3和Si5Na3原子簇的几何结构进行优化和频率计算.结果表明,Si5原子簇中最稳定的具有D3h对称性的结构中,位于同一平面上的3个Si原子确实具有剩余的成键能力,可以与3个H,Li,Na原子和6个H原子形成稳定的化合物.研究还发现,虽然H,Li和Na都属同一主族,但它们与Si5原子簇中Si原子的键连方式却不同,而且它们的加入,对Si5原子簇的'三角双锥'结构也有不同的影响.

  • 标签: Si5H3 Si5H6 Si5Li3 Si5Na3 硅原子簇 结构
  • 简介:Tris)(η5-cyclopentadienyl-μ-carbonyl-iron)-μ3-nitrosylclusterwasobtainedfromthereactionofcyclopentadienyldicarbonylirondimerwithnitrogenmonoxideinxylene.Theclusterwascharacterizedbyelementalanalyses,IR,MSand1HNMR.Thecrystalstructureof[(η5-C5H5)(μ-CO)Fe]3(μ3-NO).C4H8OwasdeterminedbyX-raydiffractionanalysis.ItcrystallizesintheorthorhombicspacegroupPnma,a=9.053(2),6=10.545(2),c=22.525(4)A,V=2150.3(7)A3,Z=4,Dc=1.68g.cm-3;structuresolutionandrefinementbasedon1141reflectionswithI>3.0(I)(MoKa,A=0.71073A)convergedatR=0.0540.Theinfraredabsorptionbandat1325cm-1oftheμ3-NOinthecluster,whichisredshifted,showsthatμ3-NOisactivated.

  • 标签: NITROSYL complexes iron CLUSTER NO activation.
  • 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:(±)-5,5'-Dihydroxy-7,7'-dimethoxy-8,8'-biflavone((±)-l)wasresolvedintoitsopti-callypureformsviatheformationandrecrystallizationofits(2R)-and(2S)-l-(4-toluenesulfonyl)proly-late,andthemethylatedderivativesof(+)-and(-)-lwerealsoprepared.Theabsoluteconfigurationsofallthese8,8'-biflavoneshavebeenconfirmedbytheirCDspectra.

  • 标签: 8 8'-Biflavones synthesis optical RESOLUTION ABSOLUTE
  • 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:Fourteennew1-acyl-5-arylbiuretsweresynthesizedbythereactionofarylureaswithacylisocynantes.Thelatterwasobtainedfromacylchlorideandleadcyanateindichloromethane,usingpyridineascatalyst.Thestructuresofcompounds3a-nwereconfirmedbyIR,1HNMRandMSspectra.

  • 标签: 1-Acyl-5-aryl BIURET acylisocyanate arylurea SYNTHESIS
  • 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:5-Amino-1,10-phenanthrolineandthreetypesofnew5-substituted1,10-phenanthrolinederivativesbydifferentalkylamides,phen-NHCOR[phen=1,10-phenanthrolineR=CH=CH2;(CH2)nBr,n=1,3-5(CH2)nCH3,n=9--14],weresynthesized.Theywerecharacterizedbymeansofelementalanalyses,infraredspectroscopy,protonnuclearmagneticresonancespectroscopy,andmassspectroscopy.Thesenewcompoundsareimportantligandsortheactivematerialsofruthenium(Ⅱ)electrochemiluminescent(ECL)sensors.

  • 标签: 5-氨基-1 10邻二氮杂菲衍生物 氨基化合物 综合性 特性
  • 简介:ThecatalyticactivityofFe/ZSM-5fortheselectivereductionofNOtoN2withmethaneinthepresenceofexcessO2wasstudied.Fe/ZSM-5catalystswithvariousFeloadingswerepreparedbyimpregnationmethod.ItiswellknownthatmethaneisinactivewhenFe/ZSM-5asthecatalystfortheselectivecatalyticreduction(SCR)ofNOwithmethane.However,thispapershowsthatwhenthecontentofFewasabout0.5%,Fe/ZSM-5showedhighercatalyticactivityandselectivityofmethane,andputforwardmeasurableactivationforCH4isanimportantfactorforthereactionofremovalofNOxwithCH4.

  • 标签: CATALYTIC activity Fe/ZSM-5 SELECTIVE CATALYTIC REDUCTION
  • 简介:Sulfonylureaherbicideshavebeenwidelyusedbecauseoftheirlowapplicationrates,goodcropselectivitiesandlowmammaliantoxicities.However,somesulfonylureasmightpersistunfavourablyintheenvironmentwithresidualproblems.Inordertolookforecologicallysaferandenvironmentallybenignsulfonylureas,andonkeepingthepyrimidineringbeingmonosubstituted,15novelC5-monosubstitutedbenzenesulfonylureacompoundsweresynthesized.Thestructuresofallthecompoundssynthesizedwereconfirmedbyelementalanalysisand1HNMR.PreliminaryherbicidalactivitiesofthesenewsulfonylureacompoundsweredeterminedbyALSscreening(invitro)andpotbioassayexperiments(invivo).TheherbicidalresultsshowthatsomenovelsulfonylureasarecomparabletocommercialForamsulfuronandMonosulfuron.

  • 标签: 5-取代苯磺脲 除草活性 除草剂 合成
  • 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:Thesupramolecularinclusioncompoundofβ-cyclodextrin(β-CD,host)with(η5-cyclopentadienyl)tricarbonylmanganese[MnCp(CO)3,guest]wasobtainedinacrystallinestate.Thehost-guestcompoundisthermallystableanddonotliberatetheguestonheatingat100$invacuum.Itwascharacteriedbyelementalanalysis,1HNMR,differentialscanningthermal(DSC)analysisandTLC.ContinueousvariationplotbyNMRmethodshowsthatβ-CDformed1:1inclusioncompoundwithMnCp(CO)3.Onthebasisof1HNMRspectraandthemodelbuildingwithCoreyPaulingKoltum(CPK)models,themostprobableinclusionmodeisproposed.

  • 标签: INCLUSION COMPOUND Β-CYCLODEXTRIN SUPERMOLECULE
  • 简介:Afacilesyntheticroutetotwoseco-eudesmane,4,5-dioxo-10-epi-4,5-seco-γeudesmane(1)and4,5-dioxo-10-epi-4,5-seco-γ-eudesmol(2)from(+)-dihydrocarvonehasbeendescribed.Avoidingexpensivereagents,thishighlyeconomicmethodespeciallysuitsforthesynthesisof4,5-seco-eudesman-typeandophianon-typesesquiterpeneswithadoublebondatposition11and12.

  • 标签: 4 5-二氧-桉叶烷 二氢香芹酮 倍半萜烯 合成方法
  • 简介:为isoxazolo的合成的一个快速、有效的方法[5,4-d]pyrimidin-4(5H)在与固体的常规加热和没有溶剂的微波照耀下面与orthoesters通过5-aminoisoxazole-4-carboxamides的出租机动三轮车冷凝作用被开发了酸催化。在比较,反应更快,收益在微波照耀下面是更高的。

  • 标签: 合成方法 异氮杂化合物 嘧啶 微波照射 传统加热