简介：bicyclo[2.2.2]与在C-8和C-9的一枚内酯的戒指，atisine类型C20-diterpenoid碱，辛烷C/D戒指系统成功地被综合，用氧化dearomatization/intramolecularDielsAlder反应。

简介：CarbonsupportedPt(Pt/C)electrocatalystswerepreparedwithglucoseasprotectionagentandNaBH4asreductant.ThePtnanoparticlesdepositedoncarbonsupportpresentedreducedsizeandwelldispersityattributedtotheprotectioneffectofglucose.GlucoseabsorbedontheparticlesurfacewasreadilyremovedbywaterwashingwithoutleadingtoagglomerationofthePtnanoparticles.Theas-preparedPt/Celectrocatalystsshowedimprovedmassactivityformethanolelectrooxidationcomparedtothecatalystpreparedwithoutglucoseprotection.TheimprovedperformanceisattributedtothelargerelectrochemicalactivesurfaceareathusincreasedactivesitesonthePt/Celctrocatalystspreparedundertheprotectionofglucose.

简介：Twooxo-vanadium(IV)complexes,[VO(C2O4)(2,2′-bipy)(H2O)]·C2H5OH(1)andVO(C2O4)(phen)(H2O)(2),where2,2′-bipy=2,2′-bipyridyl,phen=1,10-phenanthroline,weresynthesizedaspotentialfunctionalmodelsofvanadiumhaloperoxidases(VHPOs)inmixedsolventofethanolandwateratroomtemperature.Thecomplexeswerecharacterizedbyelementalanalysis,infrared(IR),UV-VisandX-raycrystallography.Structuralanalysesshowedthatvanadiumatomwascoordinatedbyaterminaloxygen,oneoxygenatomfromcoordinatedwater,twooxygenatomsfromthecarboxylategroupofoxalicacid,andtwonitrogenatoms(N1andN2)from2,2′-bipy/phen.Centralvanadiumatomsincomplexes1and2werebothinadistorted-octahedralenvironment,andsomeintermolecularhydrogenbondinglinkageswerealsoobservedineachcomplex.BrominationreactionactivityofthetwocomplexeswasevaluatedwithphenolredasorganicsubstrateinthepresenceofH2O2,Br-andphosphatebuffer,indicatingthattheycanbeconsideredasapotentialfunctionalmodelofVHPO.Inaddition,thermalanalysiswasalsoperformedanddiscussedindetail.

简介：1IntroductionFullerenehasreceivedconsiderableattentionandagreatresearchinginterestduetoitsuniquestructureandinterestingproperties[1-3].Manyfunctionalgroupshavebeenintroduced,oftenregion-orstereo-selectively,fortuningthephysicalpropertiesofC60andforconstructingsupramoleculararchitectures[4-6].AmongallkindsofC60derivatives,thediseoticmolecule-substitutedC60derivativesshowinterestingproperties,especially,liquidcrystalproperties.Uptonow,fewC60derivativeswithdiscotic-moleculargroupsandtheirliquidcrystalpropertieshavebeenstudied.In1996,Deschenauxetal.[7]reportedthefirstmesomorphicC60-ferrocenederivative.Tianetal.[8]synthesizedaC60-perylenederivativein2004.Nakanishietal.[9]preparedaseriesofuncommonliquidC60derivativeswith2,4,6-tris(alkyloxy)benzalgroupsin2006.Lately,Geertsetal.[10]describedthesynthesisofmesogenicphthalocyanine-C60.

简介：Quartzcrystalmicrobalance(QCM)andcyclicvoltammetry(CV)wereusedtocharacterizethemonolayerofcytochromec(Cytc),whichwasadsorbedongoldfilmmodifiedwithalkanethiolmixedmonolayer.AdirectcomparisonofproteinsurfacecoveragescalculatedfromQCMandcyclicvoltammetricmeasurementsillustratesthattheratiooftheelectroactiveCytctothetotalsurface-confinedCytcis34%,whichsuggeststhattheorientationisamainfactoraffectingtheelectroactivityofCytc.Moreover,surfaceplasmonresonance(SPR)measurementcombinedwithCV'insitu'wasusedtoinvestigatetheconformationalchangeofCytcintheredoxprocess.Besides,Aunanoparticles(AuNPs)wereadsorbedonthesurfaceofCytc.TheresultindicatesthatAuNPspromoteelectrontransferbetweenCytcandthegoldelectrode,andSPRresultsuggestsAuNPsenhanceSPRsignal.

简介：应用量子化学从头计算和密度泛函理论（DFT）对HO2＋C2H2反应体系的反应机理进行了研究.在B3LYP/6-311G＊＊和CCSD（T）/6-311G＊＊水平上计算了HO2＋C2H2反应的二重态反应势能面.计算结果表明,主要反应方式为自由基HO2的H原子和C2H2分子中的C原子结合,经过一系列异构化,最后分解得到主要产物P1（CH2O＋HCO）.此反应是放热反应,化学反应热为-321.99kJ.mol-1.次要产物为P2（CO2＋CH3）,也是放热反应.

简介：多金属氧酸盐的修饰化学是近年发展起来的一个热点研究领域,其中多酸的亚胺化是一种非常有效的使多酸有机官能化的方法.有机胺能够将其π电子扩展到无机框架,产生较强的d-π相互作用,从而多金属氧酸盐有机胺衍生物和远程有机官能团可以作为构筑单元构建更为复杂的多金属氧酸盐-有机杂化材料.本文综述了作者研究小组运用密度泛函理论方法研究系列Lindqvist型多酸亚胺衍生物的稳定性、成键特征和非线性光学性质,深入探讨该类有机-无机杂化衍生物非线性光学性质的起源.

简介：应用分子力学、半经验量子化学RM1方法优化了32个抗野生型HIV-1病毒毒株的二芳基嘧啶类（DAPYs）化合物分子结构，从分子构象模型中提取了多种参数并结合疏水性参数与指示性参数建立QSAR多元线性回归方程．回归方程显示：分子体积V的增大会降低其抑制活性，而左苯环与嘧啶环间二面角日增大可以提高抑制活性．同时指示性参数工表明左苯环CN基团加入可以明显增加抑制活性，嘧啶环上R1位置苯基与硝基的加入可以极大降低抑制活性．