简介:以乙酰丙酮和1R,2R-环己二胺进行缩合得到N,N'-双(乙酰丙酮)-1R,2R-环己二胺的Schiff碱配体L’,以乙酰丙酮和1S,2S-环己二胺进行缩合得到N,N'双(乙酰丙酮)-1S,2S-环己二胺的Schiff碱配体L^2,然后将L^1和L^2与AgClO4,AgBF4,AgSbF6进行配位反应,得到了3个配合物Ag2(L^1)(L^2)ClO4)2n(1),Ag2(L^1)(L^2)(BF4)2n(2)和Ag2(L^1)(L^2)(SbF6)2n(3),并用元素分析,FT—IR和X-射线单晶衍射进行了表征。结果表明,配合物1-3都属于单斜晶系,空间群P21/n,配合物1的中心Ag(I)离子采用扭曲四面体的配位构型,配合物2和3的中心Ag(I)离子都是近似平面三角形的配位构型。配合物1—3都通过配位作用向空间扩展形成2D网状结构。
简介:Thestudyofoperatorssatisfyingσja(T)=σa(T)isofsignificantinterest.Doesσja(T)=σa(T)forn-perinormaloperatorT∈B(H)ffThisquestionwasraisedbyMecheriandBraha[Oper.Matrices6(2012),725–734].Inthenoteweconstructacounterexampletothisquestionandobtainthefollowingresult:ifTisan-perinormaloperatorinB(H),thenσja(T)\{0}=σa(T)\{0}.Wealsoconsidertensorproductofn-perinormaloperators.
简介:采用HF/DFT的混合泛函PBE0和UPBE0优化了配合物[Os(PH3)2(CN)2(N^N)](其中N^N=2,2′-吡啶)的基态和激发态结构.在基态和激发态结构的基础上,利用含时密度泛函理论(TD-DFT)方法,结合极化连续介质(PCM)模型分别计算了它在二氯甲烷(1)、甲醇(2)、气态(3)和乙腈(4)溶液中的吸收和发射光谱.研究结果表明:优化得到的几何结构参数和相应的实验值符合得非常好.在极性较大的溶剂(2和4)中Os—P(1)和Os—C(1)键较长,Os—N(3)键较短,溶剂的极性会影响配合物的电子云分布.配合物在1-4溶剂中的最低能吸收和发射均来自分子轨道68→71的激发,该激发被指认为[d(Os)+π(CN)+π(N^N)→π*(N^N)]的跃迁具有混合的MLCT/LLCT特征.配合物在1-4溶剂中的最低能吸收和发射分别在471,410,488和445nm以及598,536,634和545nm,表明随着溶剂极性的逐渐增大(3〈1〈4〈2),最低能吸收和发射发生明显的蓝移.这显示出通过改变溶剂极性可以调节配合物的发光颜色.
简介:Inthepresentwork,theLEDchipwasirradiatedbyusing59.6MeVNionsinaterminalchamberoftheSector-focusedcyclotron(SFC)intheNationalLabortaryofHeavy-ionAcceleratorsinLanzhou.The63MeVNionspenetratedthroughagoldfoilandscatteredinalargearea.Theenergyofionwasreducedto59.6MeVafterscatteringofthegoldfoil.TheLEDwasprovidedbytheSemiconductorLightingCenterinInstituteofSemiconductorinBeijing.TheluminencesoftheLEDbefore/afterirradiationweretestedthroughaintegratingsphereinSemiconductorLightingCenterinInstituteofSemiconductorinBeijing.Theluminancewastestedunderacurrentof350mA.Fig.1showstherelationshipbetweentheluminencesandtheirradiationfluences.Theirradiationledto
简介:采用密度泛函理论的B3LYP方法、从头算的MP2方法和自洽反应场极化连续模型(PCM),在6-311++G(2d,2p)基组水平上研究了N,N’-二甲基-S-异苯并呋喃在气相和溶液中发生S→N烷基重排反应的机理、溶剂效应和取代基效应.结果表明:该反应通过四元环机理和双位迁移机理生成产物,在气相和溶剂水中,双位迁移途径的能垒均比四元环途径低,反应主要通过双位迁移途径生成产物.在气相,苯环上发生-Cl,-NO2和-OCH3取代时,双位迁移途径的能垒在MP2/6-311++G(2d,2p)水平上比没有取代时分别低4.18,7.61,4.96kJ/mol,反应的取代基效应不明显.而在溶剂水中,苯环上发生-Cl,-NO2和-OCH3取代时,双位迁移途径的能垒在PCM-MP2/6-311++G(2d,2p)水平上比气相时分别低37.73,39.96和37.17kJ/mol,反应的溶剂化效应非常明显.理论研究结果与实验观察结果一致.
简介:Thebaryonspectrumandthebaryoncouplingsaretwoofthemostimportantissuesinhadronicphysicsandtheyareattractingmuchattention.Bothontheexperimentalandtheoreticalsides,thenucleonexcitedstatesbelow2.0GeVhavebeenextensivelystudied[1].However,thecurrentinformationforthepropertiesofstatesaroundorabove2.0GeVisscarce.Ontheotherhand,inthisenergyregion,manytheoreticalapproacheshavepredictedmissingNstates,whichhavenotbeensofarobserved.Hence,thestudyofthepossibleroleplayedbythe2.0GeVregionnucleonresonancesintheavailableaccuratedataistimelyandcouldshedlightintothecomplicateddynamicsthatgovernsthehighexcitednucleonspectrum.
简介:标题化合物C22H29N3O3以简单易得的试剂为原料,在乙醇溶剂中,微波辐射下经两步多组分反应合成得到.其结构通过单晶X射线衍射法确定,晶体属三斜晶系,空间群P-1,相对分子质量Mr=383.48,晶胞参数a=1.14770(12)nm,b=2.0657(2)nm,c=1.00780(12)nm,V=2.1841(4)nm3,Z=4,晶胞密度Dc=1.166mg/m3,吸收系数μ=0.078mm-1,单胞中电子的数目F(000)=824.晶体结构用直接法解出,经全矩阵最小二乘法对原子参数进行修正,最终的偏离因子为R1=0.0709,wR2=0.1405.在晶体结构中新形成的噌啉环为近似于共平面结构,而其中的哒嗪环则为船式构象.
简介:采用20种天然氨基酸的47个informationindices描述符、33个connectivityindices描述符和44个eigenvalue-basedindices描述符分别进行主成分分析,得出一种新的氨基酸描述符-SVICE.将其分别对三肽血管收缩素转化酶(ACE)、抗菌十八肽(AMP)、苦味活性二肽(BTT)序列表征后,建立结构与活性的SMR-MLR模型,并采用内外部双重验证的方法检验模型的稳定性.所建模型相关统计参量如下:复相关系数(Rcum2)、留一法(LOO)交互校验复相关系数(RCV2)和外部样本校验复相关系数(Qext2)分别为0.988,0.964,0.985;0.990,0.970和0.855;0.949,0.887,0.830.结果表明,运用SVICE描述符建立的MLR模型拟合、预测能力均较好,能较好解释肽类药物的活性与结构间的关系从而为新的强活性肽类药物的分子设计和改造提供了指导.
简介:Anumbilicalfreeorientedhypersurfacex:M→Rnwithnon-zeroprincipalcurvaturesiscalledaLaguerreisoparametrichypersurfaceifitsLaguerreformC=iCiωi=iρ1(Ei(logρ)(rri)Ei(r))ωivanishesandLaguerreshapeoperatorS=ρ1(S1rid)hasconstanteigenvalues.Hereρ=i(rri)2,r=r1+r2+···+rn1n1isthemeancurvatureradiusandSistheshapeoperatorofx.{Ei}isalocalbasisforLaguerremetricg=ρ2IIIwithdualbasis{ωi}andIIIisthethirdfundamentalformofx.Inthispaper,weclassifyallLaguerreisoparametrichypersurfacesinRn(n>3)withtwodistinctnon-zeroprincipalcurvaturesuptoLaguerretransformations.
简介:LargeapertureNd:phosphatelaserglassisakeyopticalelementforaninertialconfinementfusion(ICF)facility.N31,onetypeofneodymiumdopedphosphateglasses,wasdevelopedforhighpeakpowerlaserfacilityapplicationsinChina.ThecompositionandmainpropertiesofN31glassaregiven,togetherwiththoseofLHG-8,LG-770,andKGSS-0180Nd:phosphatelaserglasses,fromHoyaandSchott,andfromRussia.Thetechnologiesofpotmelting,continuousmelting,andedgecladdingoflargesizeN31phosphatelaserglassarebrieflydescribed.ThesmallsignalgainprofilesofN31glassslabsfrombothpotmeltingandcontinuousmeltingatvariousvaluesofthepumpingenergyofthexenonlamparepresented.N31glassischaracterizedbyastimulatedemissioncrosssectionof3.8×10-20cm2at1053nm,anabsorptioncoefficientof0.10–0.15%cm-1atlaserwavelength,smallresidualstressaroundtheinterfacebetweenthecladdingglassandthelaserglass,opticalhomogeneityof~2×10-6ina400mmaperture,andlaserdamagethresholdlargerthan42J/cm2fora3nspulsewidthat1064nmwavelength.
简介:Inthispaper,theconductionband-edgenon-parabolicity(NP)andthecircularcross-sectionradiuseffectsonhydrogenicshallow-donorimpurityground-statebindingenergyinzinc-blende(ZB)InGaN/GaNcylindricalQWWsarereported.Thefinitepotentialbarrierbetween(In,Ga)NwellandGaNenvironmentisconsidered.Twomodelsoftheconductionband-edgenon-parabolicityaretakingintoaccount.Thevariationalapproachisusedwithintheframeworkofsinglebandeffective-massapproximationwithone-parametric1S-hydrogenictrialwave-function.ItisfoundthatNPeffectismorepronouncedinthewireofradiusequaltoeffectiveBohrradiusthaninlargeandnarrowwires.Moreover,thebindingenergypeakshiftstonarrowwireunderNPeffect.Agoodagreementisshowncomparedtothefindingsresults.