简介：利用Gaussian03计算软件包,在DFT-B3LYP/3-21G水平上对ZSM-5分子筛128T簇模型进行了研究.通过分析T—O—T基团键角、桥羟基键长、质子电荷和分子轨道能隙等数据,讨论了ZSM-5分子筛硅铝比与其Brnsted酸性的关系,预测了其催化性能.计算结果表明,ZSM-5分子筛硅铝比越低,酸性越强,相应的催化性能越好,与实验结果相符.

简介：Treatmentof4-amino-3-(1-aryl-5-methyl-1,2,3-triazol-4-yl)-5-mercapto-1,2,4-triazoles/2-amino-5-(1-aryl-5-methyl-1,2,3-triazole-4-yl)-1,3,4-thiadiazoleswithbenzaldehyde,acetoneandω-bromoacetophenonewastestedandcompared.ThetitlecompoundsSchiffbases,amides,imidazolo[2,1-b]-1,3,4-thiadiazolesand7H-s-triazolo[3,4-b]-1,3,4-thiadiazineshavebeenconfirmedbyelementalanalyses,^1HNMR,IRandMSspectra.AllthecompoundshavealsobeenscreenedfortheirantibacterialactivitiesagainstB.subtilis,S.aureusandE.coli.

简介：Fourteennew1-acyl-5-arylbiuretsweresynthesizedbythereactionofarylureaswithacylisocynantes.Thelatterwasobtainedfromacylchlorideandleadcyanateindichloromethane,usingpyridineascatalyst.Thestructuresofcompounds3a-nwereconfirmedbyIR,1HNMRandMSspectra.

简介：运用离散变分Ｘα方法对双核金属酞菁(Ｍ＝Ｖ２＋、Ｃｒ２＋、Ｍｎ２＋、Ｆｅ２＋、Ｃｏ２＋、Ｎｉ２＋、Ｃｕ２＋、Ｚｎ２＋等)系列化合物进行了量子化学研究，得到了其费米能级。总态密度、前线轨道布居等，讨论了它们的催化活性。

简介：采用碘酸钾滴定法测定分银渣中的锡含量。试样用过氧化钠熔融，水浸酸化，加铁粉过滤除杂质；加铝片还原，待反应平静后加热煮沸至冒大泡，冷却至室温；以淀粉为指示剂，碘酸钾滴定至淡蓝色为终点。对试样进行11次平行测定，相对标准偏差（RSD）小于1．2％，加标回收率在99％～101％。方法流程短，除杂质效果好，结果准确。

简介：新奇pyridopyrazolopyrimidinone衍生物作为潜在的PDE5禁止者被设计并且综合。目标混合物比sildenafil对人的血小板PDE5，而是更少的有势力表明了重要禁止的活动。

简介：用密度泛函方法「Ｂ３ＬＹＰ／６－３１１Ｇ（ｄ）」研究了ＳｉＰ２分子的各种可能异构体的结构、能量和红外光谱。结果表明：Ｓｉ２Ｐ２分子有５个稳定的异构体，能量最低的异构体为具有Ｐ－Ｐ桥键湖蝶形结构，其次为具有Ｓｉ－Ｓｉ桥键的菱形结构，而具有Ｓｉ－Ｓｉ中心键的直线结构能量高，并进一步将Ｓｉ２Ｐ２和Ｃ２Ｎ２分子结构和能量上的差异进行了比较和分析。

简介：Thereactionof1-phenyl-3-methyl-4-benzoyl-2,5-dihydro-1H-pyrazol-5-one(PMBP)andmethyldithiocarbazate(mdtc)inmethanolresultsinformationofayellowcrystallinesolid,adductof1-phenyl-3-methyl-4benzoyl-2,5-dihydro-lH-pyrazol-5-oneandmethyldithiocarbazate.Whentheyellowsolidsweredissolvedinamixtureofmethanolandether(1:4),aredcrystal,whichisanoxidationproductoftheformer,wasobtainedbyallowingsolventtoevaporateforafewdaysatroomtemperature.TheX-rayanalysisoftheredcrystalindicatesthatitisanoveldisulfidewithaspecialstructurelikea“U”conformationinthesolidstate.

简介：建立了碘酸钾滴定法测定铜阳极泥分银渣中锡的含量。通过硝酸溶解,过滤除铜,还原铁粉置换分离锑、铋、砷等元素,消除了铜阳极泥分银渣中的铜、锑、砷等杂质元素对锡测定的干扰。方法加标回收率在99.7%-100%。精密度实验结果表明,相对标准偏差（RSD,n=11）小于1.1%。操作过程简单,能满足生产的需要。

简介：ＳＴＵＤＹＯＮＴＨＥＲＥＡＲＲＡＮＧＥＭＥＮＴＲＥＡＣＴＩＯＮＯＦ５－ＡＭＩＮＯ－１－ＡＭＩＮＯＣＡＲＢＯＮＹＬ－１，２，ＡＮＤＩＴＳＡＮＡＬＯＧＵＥＳ￥ＲｏｎｇＪｉａｎＬＵ；ＨｕａＺｈｅｎｇＹＡＮＧ；ＢａｏＹｉｎｇＱＩＡＮ；ＨａｉＹａｎＤＥＮＧ（Ｎ...

简介：一系列1,3二度(2-alkyltetrazol-5-yl)triazenes被钠亚硝酸根的处理在高收益综合了并且盐酸有substituted-5-aminotetrazoles的酸。所有混合物充分用红外光谱学被描绘，1HNMR和13CNMR光谱学和高分辨率团分光计(HRMS)。大多数这些triazenes展出与TNT可比较、低的好爆炸性能融化从81的点??????獩硯穡汯湩吗？

简介：AseriesofnovelN-（3-furan-2-yl-1-phenyl-1H-pyrazol-5-yl）amidesderivativesweredesignedandsynthesized.Theirstructureswereconfirmedby1HNMR,13CNMRandHRMS.Alltitlecompoundswereevaluatedfortheirherbicidalandantifungalactivities.Preliminarybioassayresultsindicatedthatthetitlecompoundsshowedgoodtomoderateherbicidalactivityat1000mg/L.Compound6qpresentedthebestactivityagainstDigitariasanguinalis（L）Scop.,AmaranthusretroflexusL.andArabidopsisthalianawithaninhibitiondegreeoffive.Compound6dalsoshowedaninhibitiondegreeoffiveagainstD.sanguinalis.Inaddition,at50mg/L,mostcompoundsexhibitedgoodinvitroantifungalactivityagainstSclerotiniasclerotiorum,withcompound6cshowingover90%antifungalactivityagainstS.sclerotiorumandPelliculariasasakii.

简介：ＩｎｔｒｏｄｕｃｔｉｏｎＩｎｒｅｃｅｎｔｙｅａｒｓ，Ｌａｎｇｍｕｉｒ－Ｂｌｏｄｇｅｔ（ＬＢ）ｆｉｌｍｓｈａｖｅａｔｒａｃｔｅｄｍｕｃｈａｔｅｎｔｉｏｎｂｅｃａｕｓｅｏｆｔｈｅｉｒｐｏｓｉｂｉｌｉｔｉｅｓａｓｆｕｎｃｔｉｏｎａｌｍｏｌｅｃｕｌａｒｄｅｖ...

简介：一系列1-[2-(2-methoxyphenylthio)本甲基]-4-arylpiperazines衍生物基于5-HT1A/SSRI药设计策略被设计并且综合。综合混合物为他们的双5-HT1A/5-HTT活动被评估。

简介：Thesynthesisofanewtypeofhetero-macrocyclicpolyether2,3-henzo-1,4,7,13-tetraoxa-10-selenacyclopentadeca-2-eneisdeseribed.

简介：Novelsulfur-containingcompounds(3a–3c,4a–4c)wereobtainedinethanolwith1,3-diphenyl-2-propanoneasthestartingmaterial.Theadvantagesofthisprocedureweremildreactionconditions,simpleprotocol,andhighyields.ThestructuresoftheproductswerecharacterizedbyIR,1HNMR,MSandelementaryanalysis.Thecrystalofthenewcompound4abelongstomonoclinic,spacegroupC2witha=18.727(3),b=6.5179(9),c=13.7576(18),b=131.0610(10)°,V=1266.2(3)A3,Z=2,Dc=2.136g/cm3,μ=1.078mm-1,F(000)=843,R=0.0490andwR=0.1247for3211observedreflectionwithI>2δ(I).X-rayanalysisrevealsthatthemoleculeisnotsymmetrical,themolecularstructureisstabilizedbyweakp–pstackinginteractions,andnoclassicalhydrogenbondscanbeobserved.

简介：

简介：一系列1-(N-(2-(2-methoxyphenylthio)本甲基)-N-methylamino-3-aryloxypropan-2-ols衍生物基于5-HT1A/SSRI药设计策略被设计并且综合。综合混合物为他们的双5-HT1A/5-HTT活动被评估。

简介：

简介：Anovelseriesofpyrido[1,2-e]purin-4(3H)-onederivativescontainingpolarsubstituentson5'-positionweredesignedandpreparedaspotentialPDE5inhibitors.Thispaperreportsthesyntheticroutes,1H-NMRdata,andthePDE5inhibitoryactivitiesofthetargetcompounds.Thepolarpiperazinylgroupcontained(on5'-position)compound,3B2,showedthehighestactivityamongthetestedderivativesbutlesspotencythansildenafil1.