简介：三新diarylheptanoids，即，钠(5S,2E)-1,7-bis(4-hydroxyphenyl)-1-hydroxy-2-hepten-5-sulfonate(1)，钠(5R,2E)-1,7-bis(4-hydroxyphenyl)-1-hydroxy-2-hepten-5-sulfonate(2)和3,5-diacetoxy-1-(3-methoxy-4,5-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane(3)从姜officinale的根茎被孤立。新混合物的结构根据分光镜的方法被阐明。3的抗氧化剂活动在包含DPPH自由激进分子和超级氧化物阴离子激进分子的vitro模型旁边是assayed。

简介：Hydrotalcitecanactasaco-stabilizerwithothermainstabilizerforpoly(vinylchloride)(PVC).ThethermalstabilityandfluidpropertyofPVCfilledwithhydrotalcitesurface-treatedwithtitanateandsilanewerestudiedinthiswork.OrganicSnisamainstabilizerandhydrotalciteisastabilizingassistant.ThestabilityofthePVCresinmixedwithorganicSnandhydrotalciteisbetterthanthatofthePVCresinmixedwithorganicSnalone.ItisshownthatthePVCresinfilledwithhydrotalcitepossessesabetterstaticanddynamicheatstability.Moreover,hydrotalcitecanimprovethefluidpropertyofPVC,whichisadvantageoustotheprocessingofPVC,andtheoptimumcontentofhydrotalciteisabout1%-2%(massfraction).

简介：Three-componentIPNsweresynthesizedfrompolyurethane/poly(methylacrylateaminoethylmethacrylate)/epoxyresin[PU/P(MADMA)/EP]bysimultaneoussynthesisinterpenetratingpolymernetworksmethod(SINs)andsequentialsynthesisinterpenetratingpolymernetworksmethod(STPNs).Comparingtheeffectofthetwosynthesismethodsonthemorphologyandmechanicalpropertiesofthree-componentIPNs,itwasfoundthatthecompatibilityofthree-componentIPNsdependsonthecomponentratiosandinterpenetratingformation,thedifferentsynthesismethodsmaketheentanglementandinterpenetratingbetweennetworkschanged.ThetensilestrengthofSIPNsisbiggerthanthatofSINs,whiletheelongationatbreakofSINsisbiggerthanthatofSIPNs.Itisfeasibletousestepwisestainingmethodtoobservethemorphologychange.

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简介：Inthisworkamulti-objectivequantitativestructure-propertyrelationship(QSPR)analysisapproachwasreportedbasedonthestudyonthreepartitionpropertiesof50aromaticsulfur-containingcarboxylates.Heremulti-objectives(properties)weretakenasavectorforQSPRmodeling.Thequantitativecorrelationsforpartitionpropertiesweredevelopedusingage-neticalgorithm-basedvariable-selectionapproachwithquantumdescriptors,derivedfromAM1-basedcalculations.WiththeQSPRmodels,theaqueoussolubmty,octanol/waterpartitioncoefficientsandreversed-phaseHPLCcapacityfactorsofsulfur-contalningcompoundswereestimatedandpredicted.UsingGA-basedmultivariatelinearregressionwithcross-vali-dationprocedure,asetofthemostpromisingdescriptorswasselegtedfromapoolof28quantumchemicalsemi-empiricalde-scriptors,inclodingstericandelectronictypes,tointegrallybuildQSPRmodels.Theselectedmoleculardescriptorsinclud-edthenetchargesoncarboxylgroup(Qoc),the2ndpowerofnetehnrgesonnitrogenatoms(QN^2),thenetatomicchargeonthesulfuratoms(Qs),thevanderWaalsvolumeofmolecule(V),themostpositivenetatomicchargeonhydrogenatoms(QH)andthemeasureofpolarityandpolarizability(π),whichweremainfactorsaffectingthedistributionprocessesofthecompoundsunderstudy.ThestatisticallybestQSPRmodelsofsixdescriptorsweresimultaneouslyobtainedbyGA-basedlinearregressionanalysis.WiththeselecteddescriptorsandtheQSPRequations,mechanismsofpartitionactionoftheSulfur-containingcarboxylateswereabletobeinvestigatedandinter-preted.

简介：Thegeometricalstructuresof2-(2-hydroxyphenyl)pyridine(PP)anditsprotonationstateswereoptimizedbymeansoftheB3LYP/6-31G(d)method.Foralltheselectedsystems,theexistenceofH-bondisinfavorofthestabilityofthesystems.Onthebasisoftheoptimizedgeometricalstructures,theirelectronicspectrumpropertieswerestudiedbytime-dependentdensityfunctionaltheory(TD-DFT)methosdviaahybridfunctionofB3LYPand6-31G(d)basisset.TheTD-DFTcalculationresultpredictstheabsorptionspectrumofPPat324nm(3.82eV),whichisinverygoodagreementwiththeexperimentalvalueof322nm(3.85eV)determinedinsolventchloroform.TheabsorptionspectraofthetwoprotonationstatesbothexertaredshiftinvariouspHmedia.

简介：Onenovelorganic-inorganichybridsupramolecularassemblies|（NDPA）（18-crown-6）]2+（DMA）+·3ClO4-（1）,hasbeensuccessfullyconstructedthroughtheprominentstrategiesofcrystalengineering（NDPA=N,N-dimethyI-1,4-phenylenediamine,DMA=dimethylamine）,andcharacterizedbyIR,powderXRDandsinglecrystalX-raydiffraction.Inthestructure,thesupramolecularorganiccationsandinorganicClO4-anionsarearrangedalternatelyandlinkedbyN-O…Hhydrogenbonds.ItisworthytonotethattheClO4-arelinkedtoformone-dimensionalinorganicchainthroughstrongNH…Ohydrogenbondsalongb-axis.Thereisnodistinctdielectricanomalyinthetemperaturedependentandfrequency-dependentdielectricconstantcurves,suggestingthatnophasetransitionexistswithinthemeasuredtemperaturerange（120-420K）.Therelativedisplacementofcationsandanions,theturnedpolarizationofmolecularelectricmomentandmacrocyclicmoleculerotatorarethemainfactorstodeterminethetrendofdielectricconstant.

简介：TwonewintercalationcompoundsFe0.90PS3(phen)0.41(1)(phenstandsfor1,10-phenanthrolineincludingapartof1,10-phenanthrolineH+)andFe0.83PS3(bipy)0.34(2)(bipystandsfor2,2’-bipyridineH+)weresynthesizedbythereactionofthelayeredFePS,with1,10-phenanthrolineor2,2’-bipyridineinthepresenceofaniliniumchloride.Theywerecharacterizedbyelementalanalyses,powderX-raydiffraction(XRD),infraredspectroscopy.Thelatticespacingoftheintercalatewasexpandedby0.90nmforFe0.90PS3(phen)0.41and0.57nmforFe0.83PS3(bipy)0.34withrespecttothepristineFePS3,indicatingthattheringplaneoftheguestsisperpendiculartothelayerofthehost.TheUV-visabsorptionspectraofthefiltrateinpreparationoftheintercalatesindicatethat1,10-phenanthrolineor2,2’-bipyridinealsoactsasacomplexingagenttoremoveintralamellarFe2+ionsintothesolutionduringintercalation.Themagneticpropertiesof1and2werestudied.