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简介：运用G98W程序,采用Lan12dz基组,对茂金属配合物[2,5-(Me3Si)2MeC5H2FeI(CO)2]进行从头算研究,探讨了配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律,以及一些前线分子轨道的组成特征等.结果表明,标题配合物在能量上可作为结构单元而稳定存在.该结构单元为茂金属配合物的合成、分子组装分析和催化活性研究提供理论依据.

简介：Thesolidaddofthefirstprotonatedzincoborophosphate,(H3O)Zn(H2O)2BP2O8·H2O(1),wassoventothermallysyn-thesizedbythereactionofZn(NO3)2·6H2OandH3BO3withH3PO4inamixedsolvent,andstructurallycharacterizedbysingle-ystalX-raydiffractionanalysis.ItcrystallizesinthehexagonalP6122,a=0.9604(4)nm,c=1.5297(6)nm,V=1.2218(8)nm^3,Dc=2.921g/cm^3,Z=6,F(000)=1080,μ=3.495mm^-1.Thestmchwefeaturesthatthetetrahedra-te-trahedrahdlcesinterconnectedbyoctahedraandstronghydro-gembondinteractionsformathree-dimensionalframework.Theprotonatedwatermoleculesarelocatedatuniquepositions.othercharacterizationsbyIRandthermalanalysisarealsode-scribed.

简介：Theground-stateandthermodynamicpropertiesofquantummixed-spinchainsof1/2-1/2-1-1and3/2-3/2-1-1areinvestigatedbyaquantumMonteCarlosimulationwiththeloop-clusteralgorithm.For1/2-1/2-1-1chain,wefindithastwophasesseparatedbyanenergy-gapvanishingpointintheground-state.For3/2-3/2-1-1chain,thenumericalresultsshowtwoenergy-gapvanishingpointsisolatedbydifferentphasesinitsground-state.Ourcalculationsindicatethatallthesegroundstatephasescanbeunderstoodbymeansofvalence-bond-solidpicture,andthethermodynamicbehavioratfinitetemperaturesiscontinuousasafunctionofparameterα=J2/J1.

简介：ＡｎＥｍｉｓｓｉｏｎｏｆＣｏｍｐｌｅｘＰａｒｔｉｃｌｅｓｉｎＣｏｕｌｏｍｂＩｎｓｔａｂｉｌｉｔｙｉｎＲｅａｃｔｉｏｎｓ３０ＭｅＶ／ｕ４０Ａｒ＋１５９ＴｂａｎｄｎａｔＡｇ￥ＤａｉＧｕａｎｇｘｉ，；ＦｕＹａｎｂｉａｏ；ＨｅＺｈｉｇｏｎｇ；?..

简介：Ｌｉｇｈｔ　Ｃｈａｒｇｅｄ　Ｐａｒｔｉｃｌｅｓ　Ｅｍｉｔｔｅｄ　ｆｒｏｍ　Ｃｅｎｔｒａｌ　Ｃｏｌｌｉｓｉｏｎ　ｉｎ　Ｒｅａｃｔｉｏｎ　ｏｆ　２５ＭｅＶ／ｕ　４０Ａｒ　ｏｎ　ｎａｔＡｇＬｉｇｈｔＣｈａｒｇｅｄＰａｒｔｉｃｌｅｓＥｍｉｔｔｅｄｆ...

简介：ＣｅｎｔｒａｌＣｏｌｌｉｓｉｏｎｓｉｎ４０ＡｒＩｎｄｕｃｅｄＦｉｓｓｉｏｎｏｎ２０９ＢｉａｎｄｎａｔＡｇＴａｒｇｅｔｓａｔ２５ＭｅＶ／ｕ￥ＹｉｎＳｈｕｚｈｉ；ＺｈｅｎｇＪｉｗｅｎ；ＪｉｎＧｅｎｍｉｎｇ；ＴａｎＪｉｌｉ?..

简介：ＭａｓｓＹｉｅｌｄＤｉｓｔｒｉｂｕｔｉｏｎｏｆＴａｒｇｅｔＲｅｓｉｄｕｅｓｆｒｏｍＩｎｔｅｒａｃｔｉｏｎｏｆＣｏｐｐｅｒｗｉｔｈ４０ＭｅＶ／ｕ４０ＡｒＩｏｎｓ￥ＹｉｎＸｉｎｍｉｎ；ＬｉＷｅｎｘｉｎ；ＺｈａｎｇＸｉａｎｇ?..

简介：ＣｏｍｐａｒｉｓｏｎｂｅｔｗｅｅｎＴｈｒｅｅｆｏｌｄＦｒａｇｍｅｎｔａｔｉｏｎａｎｄＳｅｑｕｅｎｔｉａｌＦｉｓｓｉｏｎｉｎ４０Ａｒ＋１５９ＴｂＲｅａｃｔｉｏｎｓａｔ３０ＭｅＶ／ｕ￥ＤａｉＧｕａｎｇｘｉ；ＦｕＹａｎｂｉａｏ；ＨｅＺｈｉｙｏｎｇ...

简介：Ｐａｒｔｉｃｌｅ－ｐａｒｔｉｃｌｅＣｏｒｒｅｌａｔｉｏｎａｎｄＥｍｉｓｓｉｏｎＴｉｍｅｆｏｒ４０Ａｒ＋１９７ＡｕＣｏｌｌｉｓｉｏｎｓａｔ２５ＭｅＶ／ｕ￥ＨｅＺｈｉｙｏｎｇ；ＤｕａｎＬｉｍｉｎ；ＬｉＺｕｙｕ；ＪｉｎＧｅｎｍｉｎ...

简介：ＭａｓｓＹｉｅｌｄＤｉｓｔｒｉｂｕｔｉｏｎｏｆＴａｒｇｅｔＲｅｓｉｄｕｅｓｆｒｏｍＩｎｔｅｒａｃｔｉｏｎｏｆＩｒｏｎｗｉｔｈ１３５ＭｅＶ／ｕ１２ＣＩｏｎｓ￥ＱｉｎＺｈｉ；ＬｉＷｅｎｘｉｎ；ＺｈａｏＬｉｎ；ＷｅｎＷａｎｘ...

简介：Thedipole-length,velocityandaecelerationabsorptionoscillatorstrengthsforthe1s^22p-ls^2nd(3_2=11to20arecalculatedusingtheenergiesandthemulticonfiguratloninteractionwavefunctionsobtainedfromafullcorepluscorrelationmethod.Theagreementbetweenthef-valuescalculatedfromthelength,velocityandaccelerationformulaeisexcellent.Ourresultsagreecloselywiththeexperimentaldataavailableintheliterature.Combiningthesediscreteoscillatorstrengthswiththesingle-channelquantumdefecttheory,thediscreteoscillatorstrengthsforthetransitionsfrom1s^22pstatetohighlyexcitedstates(n_>10)andtheoscillatorstrengthdensitiescorrespondingtothebound-freetransitionsareobtained.

简介：Thecrystalandmolecularstructuresof[(C3H7O)2PS2]2(CCDCNo.217201)weredeterminedbymeansofX-raycrystallography.ItcrystallizedinatriclinicsystemwithspacegroupP1^-andlatticeparametersa=0.82794(3)nm,b=0.84764(2)nm,c=0.85034(3)nm,α=97.78(3)°β=110.77(3)°,γ=94.95(3)°,V=0.54701(9)nm^3,Z=1.Inthismolecule,thetwodiisopropyldithiophosphategroups,[(C3H7O)2PS2]2,whichareparalleltoeachother,arelinkedbyanS--Sbondandthereexistinversioncentersinthemolecule,Inthestructure,theP=Sbondsinthetwodithiophosphateunitsaretrans-orientedtoeachother.

简介：Thethermalbehavior,mechanismandkineticparametersoftheexothermicfirst-stagedecompositionofthetitlecompoundinatemperature-programmedmodewereinvestigatedbymeansofDSC,TG-DTGandIR.Thereactionmechanismwasproposed.Thekineticmodelfunctionindifferentialform,apparentactivationenergy(Ea)andpre-exponentialfactor(A)ofthisreactionare(3/2)(1-a)[-In(1-a)]^1/3,185.52kJ/moland10^17.78s^-1,respectively.Thecriticaltemperatureofthethermalexplosionofthecompoundis201.30℃.Thevaluesof△S^≠,△H^≠and△G^≠ofthisreactionare72.46J/(mol·K),175.1kJ/moland141.50kJ/mol,respectively.

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简介：Anewapproachtothesynthesisof2,2″-biflavanonesbythereductivedimerizationoffla-vonesisreported.Theproducts,theracemateandmesobiflavanones,havebeenseparatedandtheirstructureshavebeendeterminedonthebasisoftheirspectraldata.Theconfigurationof3bhasbeendeterminedbyX-raycrystallographyaswell.

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