简介:密度功能的理论(DFT)被采用了调查电子struc-turgsEMM+(1-emyl-3-methylimidazolium+),CuCl_2~-,Cu2Cl3~-CuCl_2~-,EMIM+-Cu2Cl3-和EMIM+-CuCl_2~-,EMIM+-Cu2Cl3-对。完整,EMIM~+的优化和频率分析,CuCl2,Cu2Cl_3~-,八起始的EMIM+-CuCl_2~-,并且六起始,EMTM+-Cu2Cl_3~-几何学在6-31+G用Gaussian-94软件包裹被执行了(d,p)基础,为氢的集合水平,碳,氮,氯原子和Hay-Wadt为铜原子的有效核心潜力。EMIM+-CuCl_2~-的最低精力的电子结构,EMIM+-Cu2Cl_3~-pairs,单身地,EMIM+,CuCl_2~-,和Cu_2Cl_3~-比较地被学习了。计算结果证明最低精力的优化EMIM+-CuCl_2~-对conformer是到有距离的CuCl_2~-飞机的五戒指一半平行在3.5A附近,当最低精力的EMIM+-Cu2Cl_3~-对conformer是对有在终端氯原子和EMIM+.The的5戒指飞机之间的约3.0A的距离的Cu2Cl_3~-飞机垂直的EMIM+的五戒指一半时,在阳离子和阴离子之间的结合是静电的相互作用和C-H-Cl氢键被费用帮助增强。频率分析建议因为想象的频率的缺席,所有静止的点是最小的点。EMIM~+的笨重不对称现象引起的相互作用的低精力,和阳离子和阴离子的费用分散产生离子的液体EMTM+-CuCl_2~-,和EMTM+-Cu2Cl_3~-的低融化的点;在阳离子和阴离子之间的距离引起的.The相互酌能被单个点精力调查扫描。
简介:以2,3-二氯萘醌与氨气为原料,甲醇作溶剂,制备了2-氨基-3-氯-1,4-茶醌。考察了反应条件对产品收率的影响,得到最件工艺条件:在二氯萘醌用量为0.1mol,氨与二氯萘醌的物质的量比为6,氨甲醇溶液含量15%~17%,反应温度20~25℃,反应时间4h,产品收率可达96%。
简介:Inthispaper,2-isopropylnaphthalenehasbeensynthesizedbythereactionofnaphthaleneandisopropylbromide,usingtriethylaminehydrochloride-aluminumchlorideionicliquidasthecatalyst.Theeffectofthecatalystcomposition,thereactiontime,thereactiontemperature,theionicliquiddosage,aswellasthemolarratioofthereagentsonthe2-isopropylnaphthaleneyieldwassystematicallyinvestigated.Theoptimalreactionconditionscover:anAlCl3toEt3NHClratioof2.0,areactiontimeof3h,areactiontemperatureof15.0℃,avolumefractionofionicliquidtothemixture(isopropylbromide,n-dodecaneandn-hexane)of9%,andanaphthalene/isopropylbromidemolarratioof4.0.Undertheoptimalreactionconditions,theconversionofisopropylbromidereached98%andtheselectivityof2-isopropylnaphthalenewasequalto80%.ThetestresultsverifiedgoodcatalyticactivityuponusingEt3NHCl-AlCl3ionicliquidasthecatalystforalkylationofnaphthalenewithisopropylbromide.Theactivityoftheionicliquidremainsunchangedafterithasbeenrecycledfor4times.
简介:Alkylationoftoluenewith2-chloro-2-methylpropane(t-Bu-Cl)tosynthesizepara-tert-butyltoluene(PTBT)wascarriedoutinthepresenceoftriethylaminehydrochloride-aluminumchlorideionicliquidsusedasthecatalyst.TheionicliquidswerepreparedwithdifferentmolarratiosofEt3NHCltoAlCl3,andtheeffectofthemolarratiobetweenAlCl3andEt3NHCl,thereactiontime,thereactiontemperature,theionicliquiddosage,aswellasthemolarratiooftoluenetochloro-2-methylpropaneonthealkylationreactionoftoluenewithchloro-2-methyl-propanewasinvestigated.ThetestresultsshowedthattheacidicionicliquidspreparedwithEt3NHClandAlCl3hadgoodactivityandselectivityforthealkylationreactionoftoluenewithalkylchloridetoproducePTBT.TheoptimalreactionconditionswerespecifiedatanAlCl3toEt3NHClratioof1.6,areactiontemperatureof20℃,amassfractionoftoluenetoionicliquidof10%,andachloro-2-methylpropanetotoluenemolarratioof0.5.Underthesuitablereactionconditions,a98%conversionofchloro-2-methylpropaneandan82.5%selectivityofPTBTwereobtained.Ionicliquidscouldbereused5timeswithitscatalyticactivityunchanged,andtheregeneratedionicliquidscanberecycled.
简介:ThepolycrystallinephaseWO3/g-C3N4wassynthesizedunderstirringusingtungstenicacid(H2WO4)andgraphiticcarbonnitride(g-C3N4)asrawmaterials.ThecatalystwascharacterizedbyX-raydiffraction(XRD),scanningelectronmicroscopy(SEM),energydispersivespectroscopy(EDS),theFouriertransforminfraredspectroscopy(FT-IR),andtheBrunauer-Emmett-Telleranalysis(BET).ThepolycrystallinephaseWO3/g-C3N4wasdeterminedbyXRDtechnique.TheoxidativedesulfurizationprocesswasinvestigatedusingWO3/g-C3N4asthecatalyst,30%hydrogenperoxide(H202)astheoxidant,and1-butyl-3-methylimidazoliumtetrafluoroborate([bmim]BF4)ionicliquids(ILs)astheextractant.Theoperatingconditions,includingH2WO4amount,ILdose,H2O2volume,temperature,catalystdosage,andtypesofsulfurcompounds,weresystematicallyresearched.Thedesulfurizationratecouldreach98.46%forremovingdibenzothiophene(DBT)fromthemodeloilunderoptimalreactionconditions.Inaddition,thecatalyticactivitywasslightlydecreasedafterfiverecyclesofcatalysts.Thereactionkineticsanalysisshowsthattheoxidativedesulfurizationsystemwasinaccordwiththefirst-orderreactionkineticsequation.Themechanismofoxidativedesulfurizationwasproposed.
简介:利用酯化反应将活性硫、磷和氮元素引入硼酸酯的分子中,制备了1种新型的有机硼酸酯(简称:SPNB),采用元素分析和红外光谱对所得产物的结构组成进行了表征;选择常用的大庆加氢矿物油HVIH200作为基础油,在四球摩擦磨损试验机上对其摩擦学以及抑制油品温升等性能进行了较为全面的评价,用SEM/EDS观察分析了磨痕表面的形貌及元素;应用湿热箱加速水解试验考察了其水解稳定性,并与硼酸三丁酯进行了对比。结果表明,所制备的硼酸酯不但具有良好的极压抗磨和抑制油品温升等性能,在基础油中具有较好的溶解性,同时水解稳定性得到明显改善,在工业润滑油产品中具有广泛的应用前景。