简介：Themononuclearcomplex,[NtCl2(trzCHzCHzCOPh)4]·6H2O(trz=1,2,4-triazole),wassynthesizedanditsstructurewasdeterminedbysinglecrystalX-raydetermination.Itcrystallizesinthemonoclinicsystem,spacegroupP21/c,withlatticepa-rameters:a=0.80391(2)nm,b=1.06215(2)nm,c=2.90133(2)nm,β=94.792(1)°andZ=2.EachnickelatomiscoordinatedbyfourNatomsoftriazolefromfourβ-(1,2,4-IriHole-1-yl)propiophenoneligandsandtwochlorideanionsinarrangementwithoctahedralcoordinationgeometry.Inadditiontothecoordinatingnickelcomplex,therearesixunco-ordinatedwatermolecules.TheNi—Ndistanceis0.24865(8)nmandtheNi—Ndistaneesareintherangeof0.2072(2)to0.2099(2)nm,respectively.Inthesolidstate,theUtiecom-poundformsthreedimensionalnetworkstructurethroughhy-drogenbonds.Theintermolecularhydrogenbondsconnectthe[NiCl2(C2H2N3CH2CH2COPh)4]andH2Omoieties.Thedeepgreencrystalswerealsoexaminedbyelementalanalysis,FT-IRandUVspectra,whichareinagreementwiththestructuralda-ta.

简介：采用普通溶液法合成了锰配位聚合物[Mn（C_（10）H_8N_2）（CHO_2）_2]_n,并用红外光谱、紫外光谱、X-射线单晶衍射、热重分析和电化学分析对其进行表征.晶体结构表明：该配合物属于单斜晶系,Pn空间群,晶胞参数a=0.7828（6）nm,b=0.8650（6）nm,c=0.9021（7）nm,β=90.304（7）°,V=0.6108（8）nm3,Z=1.Mn（Ⅱ）离子的配位多面体呈变形的八面体几何结构.配合物由配体甲酸根离子和4,4＇-联吡啶桥联为三维网状结构.

简介：在常规条件下合成了一种新型的氨基酸功能化的多金属氧酸盐化合物[（Gly）2（H2O）2Cu]K3[Al（OH）6Mo6O18]·7H2O，并通过元素分析、红外光谱、紫外可见光谱、热重分析和X射线单晶衍射等方法对其晶体结构进行了表征．结构分析表明：该晶体属于三斜晶系，Pi空间群，晶胞参数a=0．81053（16）nm，b=1．1394（2）nm，c=1．8247（4）nm，α=93．96（3）°，β=92．89（3）°，γ=108．90（3）°，V=1．5858（5）nm^3，Z=2．

简介：通过水热合成方法合成了三维超分子化合物（C6H8N）6（PW12O40）（OH）3·5H2O,采用IR、单晶X射线衍射法、TG/DTG及循环伏安法对标题化合物进行结构、热稳定性和电化学性质研究.结构解析表明,化合物属于六方晶系,P-3空间群,晶胞参数a=1.39301（14）nm,b=1.39301（14）nm,c=1.02570（10）nm,V=1.7237（3）nm3,Z=1,Dc=3.452g/cm3,最终偏差因子R1=0.0683,wR2=0.1667.该化合物通过氢键作用形成3D超分子结构.

简介：Let0

简介：Effectsofself-coilingoforganicmoleculesonintramolecularexciplexformationofcompoundI,inwhichthecarbazolechromophoreandterephthalicacidmethylesteracceptorgrouparelinkedbyone(CH2)10chain,andthedecreaseofthefluorescenceintensitiesofcompoundsⅡ，Ⅲ，andⅣ,inwhichthecarbazolechromophoreand3,5-dinitrobenzoateareconnectedbyonealiphaticchainof(CH2)10(Ⅱ），（CH2）12（Ⅲ）,or(CH2)4(Ⅳ）,havebeenstudiedinthedioxane(DX)-H2Obinarysystem.Theresultsshowthatself-coilingoforganicmoleculesinDX-H2OfacilitatesintramolecularexciplexformationofIandinducesthedecreaseoffluorescenceintensitiesofⅡ,bacauseoftheproximityeffectbroughtaboutbyselfcoilingoforganicmoleculesunderhydrophobic-lipophilicinteraction(HLI)betweentheexcitedcarbazolechromophoreandtheacceptor.SincethesimilareffectsareobservedevenwhentheconcentrationoftheprobesarelessthantheirCAgCs(criticalaggregateconcentrations)intheDX-H2Omixturewiththesameφvalues,formationoftheintermolecularexciplexhasbeenexcluded.Theeffectsarefoundtobestronglydependedonφvalues,indicationthattheyaremainlydrivenbyHLI.Thepropertiesoftheacceptorscanalsoaffecttheintramolecularexciplexformation.Withterephthalicacidmethylestermoietyastheacceptor,thecarbazolechromophoreexhibitsthefluorescencespectraoftheexciplex,whilewith3,5-dinitrobenzoatemoietyastheacceptor,onlythefluorescencespectraofexcitedcarbazolylchromophoreareobserved.

简介：Aseriesofbenzo-fusedheteroaromaticcompoundswith5-,6-and7-memberedtings,suchasbenzimidazole,quinoxalineand1H-1,5-benzodiazepinederivatives,weresynthesizedthroughcondensationreactionofo-pheny1-enediaminewithary1aldehydesorketones.Theexperimentalconditionswerecarefullyexamined,andtheproductswerecharacterizedby^1HNMR,^13CNMR,MS,IRandelementalanalyses.Inaddition,thestructureofabenzodiazaepinederivativewith7-memberedringwasconfirmedbysinglecrystalX-raydiffractionanalysis.

简介：利用杂化密度泛函方法B3LYP结合6-311＋＋g（2df,2p）基组研究了（H2O）m（HBr）n（m＋n≤4）混合团簇的结构及红外光谱.确定了团簇的稳定结构以及键能,发现分子间以红移氢键的形式结合形成混合团簇,且H2O分子个数为3时HBr发生解离.理论模拟了稳定结构的红外光谱,并分析了红外光谱主要吸收峰所对应的振动模式.通过自然键轨道（NBO）分析发现了红移氢键是由质子供体与质子受体间的超共轭作用决定的.

简介：在在热退火之上的低精力和高剂量他植入6H-SiC的水泡进化被学习。面向的6H-SiC晶片在房间温度在11017厘米2的剂量与15个keV氦离子被植入。样品与培植以后为30min在1073，1173，1273，和1473K的温度被退火。他在晶片起泡经由代表性的传播被检验电子显微镜学(XTEM)分析。nanoscale水泡在同样植入的样品的损坏的层是几乎同类地分布式的在场的结果，和没有重要变化在退火的1073K以后在他植入样品被观察。在退火的1193K之上，在6H-SiC的He-implantation-inducedamorphization的几乎完整的再结晶被观察。另外，直径他起泡显然增加。与不断地增加温度到1273K和1473K，直径他起泡增加和格子缺点的数字密度减少。生长在退火的高温度接受成熟的Ostwald以后，他起泡机制。吝啬的直径他作为退火的一个函数在120-135nm的深度定位的水泡温度被装入产出1.914+0.236eV的一个激活精力的热激活的进程的术语。

简介：Anewadaptivetechniqueofr-andh-versionforvibrationproblemsutilizingthematrixper-turbationtheoryandelementenergyratioisproposed.Instructuralvibrationanalysis,throughther-conver-genceadaptivefiniteelementprocess,meshoptimizationcanberealized.Inthelightofthejudgementonthechangesinthemagnitudeoftheelementenergyratio,localrefinementcanbeachievedintheprocessofh-convergenceadaptivefiniteelementsothatmoreaccuratefiniteelementsolutionscanbeobtainedwithasfewmeshesaspossible.Manynumericalexamplesaregivenandtheproposedapproachisshowntobefeasibleandeffective.

简介：Siliconcarbidefiber/siliconcarbidematrix(SiCf/SiC)compositesareofinterestasafuelcladdingandstructuralmaterialindesignsofadvancednuclearreactorduetotheirsuperiorthermo-mechanicalpropertiesandstabilitiesandlowcross-sectionforneutroncaptureunderthesevereserviceenvironmentincludinghightemperatureandhighenergyneutronbombardment.SiCf/SiCcompositionsconsistsofSiCfiberandSiCmatrixwhichexistinwellover100polymorphsdependentonthevariedstackingofSi-Cclose-packedatomicplanes,2H-SiC,4H-SiC,6H-SiC,3C-SiC,15R-SiC,etc.EnergeticHeatomscanbecreatedandaccumulatedvianuclearreactions.HeatomsagglomerateandcoarsenintoHebubblesandcandeterioratestructuralpropertiesbyinducingcrackandcreep.Inthisexperiment,thedamageofn-type4H-SiCwafers(researchstandard,suppliedbytheCreeResearchInc.)withathicknessof0.38mmimplantedwith100keVHe+toafluenceof31016He+/cm2andpost-implantation-annealedbehavioratdifferenttemperaturewerestudiedusingRamanscatteringspectroscopy.

简介：gramine(C11H14N2)的低温度的热能力被精确测量在从78～401K的温度范围上的自动化断热的热量计。温度的功能被最少的广场方法适合的热能力的一个多项式方程。相对标准参考温度基于适合的多项式，弄平的热能力和混合物的热力学的功能298.15K在5K间隔被计算并且公布。在T=298.15K的混合物的燃烧的经常卷的精力被精确氧炸弹燃烧热量计作为cU=测量(35336.7

简介：14-fluorophenyl-14H-dibenzo的灵巧、有效的合成[一，j]氧杂蒽被氟化的benzaldehydes的一个壶冷凝作用面对p-TSA景倠扳?牰瑯楥?戠瑵渠瑯椠?桴?敲敬獡?景倠扳?湡?獐兢瀠潲整湩?湩琠敨渠湯瀭潨灳潨祲慬整?湡?桰獯桰牯汹瑡摥倠?与萘粉开发了?敭扭慲敮s

简介：TheAlkalineThermalTreatment（ATT）ofbiomassisoneofthefewbiomassconversionprocessesthathasapotentialforBECCS（bio-energywithcarboncaptureandstorage）.Combiningin-situcarboncapturewithcreatesacarbon-neutralprocessthathasthepotentialtobecarbon-negative.Thisstudyhasshownthattheconversionofcellulosetosuppressedcanbeachievedthroughthereformingofgaseousintermediatesinafixedbedof10%Ni/ZrO2.Reformingoccursatlowtemperatures≤773K,whichcouldallowforimprovedsustainability.

简介：小说荧光灯coumarin-4H-pyran结合被各种各样的合成-ketoesters的三部件的反应在水的媒介与醛和malononitrile完成。除温和反应条件以外，运作的简洁，乏味的分离过程的缺席，因为催化剂是这个方法的突出的优点，便宜、无毒的商业地可得到的cationic表面活化剂cetyltrimethylammonium氯化物(CTAC)使用。

简介：为了有效地消除重力异常畸变对海洋重力仪测量精度的影响,得到更高精度的重力异常测量值,根据随机过程理论,分析了重力异常状态方程,并对H∞滤波算法和自适应卡尔曼滤波算法进行了理论对比分析,将其应用到消除重力异常畸变系统中.为了避免滤波发散,自适应卡尔曼滤波采用降阶的Sage-Husa算法.理论分析和仿真实验表明:H∞滤波算法和自适应卡尔曼滤波算法都具有较好的滤波收敛特性,并能在一定程度上有效地消除重力异常畸变对重力异常测量精度的影响,但自适应卡尔曼滤波的性能优于H∞滤波.

简介：Ahighlyeffcientandgeneralmethodforthesynthesisofpolyfunctionalized4H-pyransisestablishedthroughaone-potmulticomponentcyclocondensationofaromaticaldehydeswithCHacids,malononitrileandethylacetoacetateusingnanosilicasupportedtin(II)chlorideasacatalyst.InthismethodSnCl2/nanoSiO2wasusedasgreenandreusablecatalyst.Excellentyields,shortreactiontimes,simpleworkup,andinexpensivenessandcommerciallyavailabilityofthecatalystaretheadvantagesofthismethod.

简介：应用密度泛函理论DFT方法，在B3LYP／6—311G（d，p）水平上研究了不饱和类锗烯H2C=GeNaBr的结构及异构化反应．结果表明，不饱和类锗烯H2C=GeNaB。有3种平衡构型，其中非平面的p-配合物型构型能量最低，是其存在的主要构型．并对平衡构型间异构化反应的过渡态进行了计算，求得了转化势垒，预言了最稳定构型的振动频率和红外强度．

简介：ＡＣＩＤＩＴＹ　ＡＮＤ　ＣＡＴＡＬＹＴＩＣ　ＡＣＴＩＶＩＴＹ　ＯＦ　ＫＥＧＧＩＭ　ＳＴＲＵＣＴＵＲＥ　ＨＥＴＥＲＯＰＯＬＹＡＣＩＤＳ　──ＥＦＦＥＣＴ　ＯＦ　ＣＥＮＴＲＡＬ　ＡＴＯＭ　ＩＮ　Ｈ＿α　ＸＷ＿（１２）　Ｏ＿（４０）ＡＣＩＤＩＴＹＡＮＤＣＡ...

简介：利用里兹(Ritz)变分法求解氢分子离子H+2的键长和基态能量E,并通过计算机来完成理论公式的推导与数值模拟