简介：原子、离子极化率和极化力,是计算分子性质的一些基本参数。对于离子极化率,至今仍多使用1927年鲍林计算的欠完整的数据。原子极化率的数据更缺乏,虽然近年来有人作了一些理论计算进行补充,还远不完整。极化力的表达式。尚无公认的统一公式。因此,我们在前人工作的基础上,在这方面开展了一些工作。

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：2007年6月1日欧盟REACH法规开始生效，从2008年6月1日-2008年12月1日开始进行产品的预注册，如果在此期间不能完成预注册，那么从2008年12月1日开始，该产品就不能再向欧盟出口了。虽然预注册由专门机构代为办理。但具体的资料必须由生产商来提供。为此，现将进行预注册时需要了解的一些与REACH相关的资料摘录如下．供读者参考。

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简介：在油页岩的反击过程期间形成的CaS在表面水质量上有危险影响。有水的反驳说的油页岩的相互作用由于CaS部件与硫的一个高内容产生高度碱的leachate。在与水的接触描述稳固的钙硫化物的行为的一个理论模型被开发。模型与在溶解行为看变化稳固的CaS什么时候留在答案的大小历久不渝。pH的试验性的大小和离子的集中在25点在没有氧的水里被执行吗？

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：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：bicyclo[2.2.2]与在C-8和C-9的一枚内酯的戒指，atisine类型C20-diterpenoid碱，辛烷C/D戒指系统成功地被综合，用氧化dearomatization/intramolecularDielsAlder反应。

简介：Aseriesofnovel1H-benzimidazol-1-ylacetatesand1H-benzimidazol-1-ylpropionatescontaining1H-1,2,4-triazolemoietyweresynthesizedundermicrowaveirradiationbymulti-stepreactions,inyieldsof87-94%.TheirinvitroantifungalactivitiesagainstBotrytiscinereaandSclerotiniasclerotiorumwereevaluatedbymycelialgrowthratemethod.AllthetargetcompoundsexhibithighactivitiesagainstB.cinereawiththeEC50valuesof7.96-21.74μg/mL,higherthanthatofcarbendazim.

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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：Apracticalprotocoltoobtain1,1'-binaphthyl-2,2'-diaminewasdevelopedfrom2-naphtholand2-naphthylhydrazineundermildconditions:solvent-free,125-130℃,atmosphericpressure.Theconvenientproceduremakestheprocessamenableforlarge-scalesynthesisoftheversatilecompound.

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.