简介：ThepossiblegeometricalstructuresandrelativestabilitiesofsemiconductormicroclustersGa.P.(n=1-4)werestudiedbyvirtueofdensityfunctionalcalculationswithgeneralizedgradientapproximation(B3LYP).ForthemoststableisomersofGa,,P.(n=1-4)clusters,theelectronicstructure,vibrationalproperties.dipolemoment,polarizabilityandionizationpotentialwereanalyzedbymeansofHF.MP2.CISDandB3LYPmethodswithdifferentbasissets.

简介：一系列新奇1,3,4-thiadiazole衍生物被CCK-8试金对人的肝癌症房间SSMC-7721，人的乳癌房间MCF-7和人的肺癌症房间A549在vitro为他们的cytotoxicity基于benzisoselenazolone综合并且评估。结果证明混合物7e，7f，7h，7k，7l和7m对MCF-7房间线显示了好cytotoxicity。复合7l在测试混合物之中展出了大多数有势力antitumor活动。

简介：1,2-Diarylacetylenes被与乙酰氯化物和结果的ethene氯化物的消除由diaryl酉同类的增加组成的一个灵巧的方法综合了。在1,2-diarylacetylene的物理性质和结构之间的关联被微分扫描学习了热量计(DSC)，折射媒体和电镀物品光的参数测试仪器。结果证明birefringence与把cyclohexyl插入到骨骼，而是mesophase范围被增加，融化并且变清点与在分子，和birefringence介绍乙烯桥被减少，粘性，空地点和mesophase变化都能与perfluoroalkyl/alkoxyl终端被减少而不是alkyl/alkoxyl一半。

简介：Thecrystalstructureoftetrakis[(pyrrol-1-yl)methyl]methanewasdeterminedbyX-raydiffractionmeasurement,andtheresultshowsthatitbelongstomonocliniccrystalsystem,spacegroupisP21/n,witha=0.9284(3)nm,b=1.0950(6)nm,c=1.8749(8)nm;α=γ=90.00(4)°,β=103.63(3)°,V=1.8523(14)nm3,Z=4,ρcalcd.=1.192kg/m3,μ=0.072nm-1,F(000)=712,R1=0.0854,wR2=0.1884.Ithasbeenfoundthatthemoleculesexistintwoenantiomericstates.Enantioselectiveself-assembliessuchasone-dimensionalmolecularstacksinasinglehandedness,homochiralmonolayersandachiralsuperlatticearespecifiedinthisracemiccrystal.Inaddition,asimpletechniqueisadvocatedtodistinguishchiralstatesfromtetrahedralmoleculesinthesolidstate.ThepresentR/Snomenclatureofthetetracooradinatedcarboncentersisusedsolelyforitsconveniencetodistinguishthetwoenantiomericstates,butnotusedtodeterminetheabsoluteconfigurations.

简介：开发HIV-1熔化的口头上地可得到的小分子禁止者在许多年吸引了重要兴趣。司丰饶最近报导了试验性地被显示在低micromolar范围禁止房间房间熔化的几合成混合物。我们执行了计算学习帮助由在gp41上停靠这些混合物到恐水病的衣袋上识别可能的有约束力的模式并且描绘有约束力的建筑群的结构。详细gp41分子绑定相互作用和绑定的免费精力通过分子的动力学模拟和MM-PBSA计算被获得。在gp41禁止者建筑群的特定的分子的相互作用被识别。现在的计算学习补充相应试验性的调查并且帮助为小分子的gp41禁止者的进一步的精炼建立一个好起点。

简介：CASnanoparticleswereassembledonthesmoothsurfaceofapieceofsilverbyusing1,4-benzenedithiolascouplingmolecules.TheSEMandresonanceRamanspectroscopiccharacterizationsdemonstratethatthenanosizedstructureofCdSwasstillpreserveduponassembly,andatwo-dimensionalstructureofCdSnanoparticleswasformedonthesubstratesurface.TheFT-Ramanspectraindicatethat1,4-benzenedithiolwascoupledbetweenCASnanoparticlesandthesilversurfacewithatiltedorientation.TheRamanscatteringof1,4-benzenedithiolwassubstantiallyenhancedbytheassembledCdSnanoparticles,probablyduetothealterationofthepolarizabilityof1,4-benzenedithiolandtheelectromagneticinteractionbetweenthedipolesoftheCdSparticlewithitsimageinthemetalsubstrate.

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简介：在B3LYP/6-31G（d）水平下研究了HIV-1PR催化水解反应关键性的一步,即第3步反应.模型体系包括了活化位点的3个残基,Asp25（25′）-Thr26（26′）-Gly27（27′）主要参加反应的基团,构建了由69个原子组成的较大模型体系.进一步研究表明Thr26（26′）和Gly27（27′）在水解反应中只起到保持活化位点平面构型的作用,并未直接参与水解反应.另外,详细分析了第3步反应的分子内及分子间氢键.

简介：采用从头计算方法再次研究了HIV-1PR的催化水解机理.结果显示反应生成了双醇结构的以碳为中心的四面体的中间体;碳氮键的断裂是速率限制一步,需要较少的活化能,支持该水解反应可能在生命过程中出现.

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.

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简介：Inanattempttofindnewantitumoragents,anovelclassofchromonecompoundswithabenzimidazoleorabenzoxazoleringinpositions2or6weresynthesizedviacondensationinpolyphosphoricacid(PPA)byusingchromoneacidsasthestartingmaterials.Duringthepreparationprocess,itwasfoundthatPPAcouldcleavethechromoneringtoproducearing-openingcompound(6).Themolarratioofthechromonecompound(5)tothering-openingcompound(6)variedwiththechangeofreactiontemperatureandtime.BasedonMTTprotocol,theantitumoractivityofeachofthecompoundsobtainedwasevaluatedagainstthreehumancancercelllines:KB(oralepidermal),A2780(ovary)andBel7402(liver).TheIC50variedfrom54.7μmol/Ltomorethan180μmol/L.

简介：Thesolvent-freemechanochemicalreactionandtheliquid-phasereactionofC60withethyl2-diazopropionatepreparedinsituorpreformedfromalanineethylesterhydrochlorideandsodiumnitritehavebeeninvestigated.Methanofullerene1andfulleroids2and3fromthesereactionswereobtained,meanwhilethepyrazolineintermediatewasnotobserved.Fulleroids2and3canbeconvertedtomethanofullerene1inrefluxingtoluene.

简介：Asasuccessiveworkofourpreviouspaper,^1theelectrontransfermatrixelement(Vrp)intheoxidationofthesimplifiedmodelmoleculeofα-aminocarbon-centeredradicalbyO2hasbeeninvestigatedwithabinitiocalculationatthelevelofUHF/6-31G**.Basedontheoptimizedgeometriesofthereactgantandtheion-paircomplexobtainedpreviously,thereactionheatandtheiunerreorganizationenergyhavebeenobtainedbyconstructingthepotentialenergycurvesofreactantandproductstatesconsideringthesolventeffectwiththeconductor-likescreeningmodel(COSMO).ThesolventreorganizationenergyhasbeenestimatedusingLippert-Matagarelationship.ThecalculatedresultsshowthatthevalueofVrpisseveraltimeslargerthanthatofRT,whichmeansthatthemodelreactionisanadiabaticone.Theoreticalinvestigationindicatesthatthesolventeffectonthedirectelectrontransfer(ET)processofoxidationofα-aminocarbon-centeredradicalbyoxygenisremarkable.

简介：NTrifluoromethyl和cyclopropyl代替了2-isoxazolines与hydroxylamine经由-trifluoromethyl-/-cyclopropyl-substitutedenones的支持DBU的牙齿反应被综合。牙齿反应由迈克尔增加和跟随的环合组成。大量3代用品5-cyclopropyl-5-trifluoromethyl-2-isoxazolines被获得在对在温和反应条件下面的优秀收益好。方法能也适用于另外的代替trifluoromethyl的enones。

简介：合成了多孔黑色二氧化钛（PB-TiO2）,并将其作为原料制备得到PB-TiO2涂层隔膜（PB-TiO2@PP）,研究了隔膜对锂硫电池电化学性能的影响.电化学性能测试表明,PBTiO2@PP隔膜能够大幅度提高电池的比容量、有效改善电池的倍率性能和循环稳定性.在1C倍率下,放电容量能够保持在882mAh/g.100次循环之后,容量仍能保持在780mAh/g,容量保持率接近90%.

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简介：Aseriesofchiralandachiralbis(2-oxazolinylphenolato)nickel(Ⅱ)complexes2weresynthesizedbyreactionsofvarious2-(4,5-dihydro-2-oxazolyl)phenolderivativeswithnickelchloridehexahydrate.Themolecularstructureofcomplex2awasdeterminedbyX-raysinglecrystaldiffraction.Thecrystalofcomplex2awasmonoclinic,spacegroupP21withcelldimensionofa=1.1121(4)nm,b=0.9472(3)nm,c=1.4113(5)nm,a=γ=90°,β=91.450(6)°,V=1.4861(8)nm^3,Z=2,andμ=0.693mm^-1.Inthesolidstate,thenickel(Ⅱ)ionwasinasquare-planarcoordinationgeometry.Thecatalyticactivitiesofcomplexes2inBaeyer-Villigerreactionwithmolecularoxygenwereinvestigated.

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