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:The^Siand^1Hhigh-resolutionliquid-phaseNMRhasbeenusedtoinvestigatethehydrolysisprocessofthetetraethylorthosilicate(TEOS).^1H-NMRspectroscopyshowsthatthehydrolysisofTEOSinTPAisfasterthaninTEA.TheimpactsofTPAandTEAontheTOEShydrolysisprocessanditshydrolyzedproductdistributionhavebeenobservedby^29Si-NMRrespectively.Theinfluencesofwaterandtheisopropylalcoholonhydrolysishavealsobeendiseussed.ThepresenceofTBOTmarksanevidentdifferentiationbetweenTPAandTEAforhydrolysisin^29Si-NMRspectra.
简介:Thispaperhasstudiedthevapor-liquidequilibrium(VLE)forthesalt-containingextractivedistillationofthe1-propanol/watersystem.BinaryVLEdataweremeasuredforthesystemsof1-propanol(1)/KAc(4),ethanediol(3)/KAc(4),and1-propanol(1)/ethanediol(3),withtheVLEdatacorrelatedwiththeNRTLmodelinordertoobtainthemodelparametersofthesebinarysystems.ThebinaryVLEdatacitedintechnicalliteraturewerecorrelatedtoobtainthemodelparametersforotherbinarysystems.VLEdataofternaryandquaternarysystemspredictedbytheNRTLmodelagreedwellwiththeliteraturedata.TheinfluenceofKAc,ethanediol,andtheKAc/ethanediolmixtureonvolatilitybetween1-propanolandwaterwasinvestigatedrespectively.Testresultsshowedthattheabove-mentionedmaterials(KAc,ethanediol)andtheirmixture(KAcandethanediol)havedifferentinfluenceonthevolatility.Whenx3=0.5,andx4=0.05,theazeotropicpointcanbeeliminated.TheNRTLmodelmethodofsalt-containingVLEissimpleandeffectiveforthepredictionofthesystem’sVLEdata.