简介:Luminescentcoordinationcompoundswithnitrogen-containingligandshaveattractedmuchattentionduetotheirgoodperformanceinsensorandelectroluminescentdevicetechniques[1-17].Todevelopnewluminescentmaterials,alargenumberofd10metalcomplexes,especiallyzinccomplexes,withthenitrogen-containingligandshavebeensynthesizedandtheirluminescencebehaviourhavebeenstudied[1-11].Ithasbeenfoundthatforagivencomplex,thesizeoftheπ-conjugatedsystemoftheligandandtheelectroniceffectofsubstituentsattheligandareimportantfactorsformodulatingitsluminescentproperties[5,8,9].
简介:TwoseriesofterritremBanalogues(10a-10cand18)havebeendesignedandsynthesizedfromjujubogenin5awhichwaspreparedfromjujubogeninglycosides5bobtainedfromtheleavesofZizyphusjujuba.Thestructuresofthenewcompoundswereconfirmedby1H-,13C-NMRandMSdata.Compounds10cand18showedweakinhibitoryeffectonAChEat10^-4mol/E.
简介:利用Gaussian03软件包,采用多种方法和多种基组对CCl和CCl2分子的基态结构进行优化计算,优选出B3P86/6-311+G(3df)方法对CCl分子进行计算得到基态为X2Π、键长RCCl=0.16442nm,谐振频率ωe=886.3062cm-1;优选出B3P86/6-311G(2df)方法对CCl2分子进行计算得到基态为X1A1,平衡核间距RC—Cl=0.17194nm、键角βCl—C—Cl=109.2457°、离解能De=3.4635eV,并计算出了谐振频率和力常数,其结果与实验值符合很好.并采用多体展式理论推导出CCl2自由基的解析势能函数,其等值势能图准确呈现出CCl2分子的结构特征及能量变化曲线.由此讨论了Cl+CCl和C+ClCl分子反应的势能面特征.可用于研究该分子的微观反应动力学特性.
简介:3-(2-Hydroxyphenyl)-6-(4-nitrophenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine,C16H11N5O3S,waspreparedbythecyclizationof3-(2-hydroxyphenyl)-4-amino-5-mercapto-1,2,4-triazolewith2-bromo-4-nitroacetophenone.Thecompoundwascharacterizedbymeansofelementalanalysis,IR,1HNMR,13CNMR,massspectrometry,andX-raydiffraction.ThecompoundcrystallizesinamonoclinicsystemwithspacegroupCc,a=2.1853(4)nm,b=2.1192(5)nm,c=1.3526(3)nm,β=95.21(2)°,V=6.238(2)nm3,Dcalcd.=1.505Mg/m3,Z=16,F(000)=2916,R1=0.0501,wR2=0.0427.Acomparisonbetweenthecrystalstructuresof1,2,4-triazolo[3,4-b][1,3,4]thiadiazineand1,2,4-triazolo[3,4-b][1,3,4]thiadiazolewasmadeinthestructuralview.Atwo-dimensionalnetworkisformedbyhydrogenbondsandπ-πstackinginteractions.
简介:Ionothermalsynthesiswasusedtoprepareanovelaminoacidcontaininghybridzincophosphatemonomer,[Zn(HPO4)(H2PO4)][C6H10N3O2](denotedasZnPO-CJ58).Theinorganicframeworkof[Zn(HPO4)(H2PO4)]·[C6H10N3O2]consistsof4-memberedringsformedbyZnO3OHisandPO2(OH)2tetrahedra.TheHPO4andaminoacidmoietieshangontheZncenter.Suchaframeworkisstabilizedbyextensivemultipointhydrogenbondsinvolvingthephosphateunitsandhistidinemoleculestoformapseudo-3Dsupramolecularstructure.ItisnoteworthythatZnPO-CJ58isthefirstzincphosphateclusterwithaminoacidactingastheligand.Itexhibitsphotoluminescenceexcitedatawavelengthof220nm.Interestingly,ZnPO-CJ58cantransformintoalayeredstructure(C6H10N3O2)Zn2·(HPO4)(PO4)·H2O(ZnPO-CJ36)throughfurtherreactingwithwaterorzincacetatedihydrateinwaterat85℃for1h.Thisworkwillbehelpfulforthesynthesisofcrystallineinorganic-organichybridmaterialswithbiofunctionalmolecules.
简介:选用新颖的有机配体3-噻吩-5-三氟甲基-2,3-二氢-1-H吡唑(L),在水热条件下成功得到2个新的基于Keggin多酸的超分子化合物,{[Ag(L)_2]_3[PMo_(12)O_(40)]}·3H_2O(1)和{[Ag(L)_2]_3[HSiMo_(12)O_(40)]}·3H_2O(2).通过红外光谱、元素分析和单晶X-射线对化合物1和2的结构进行了表征.化合物1和2同构,包含1个孤立的Keggin多阴离子和3个金属-有机亚单元[Ag(L)2]+.其中多酸阴离子和[Ag(L)2]+片段通过氢键作用力交替连接形成1个一维超分子链.相邻一维链进一步通过氢键连接成二维超分子层状结构.光催化和电化学性质表明,化合物1和2具有相同的电化学性能.
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: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.