简介:Bythereactionofpoly(bromoacetylstyrene)(EBPS)withthiaurea(TU),akindofnovelchelatingresinwithheterocyaclicringofsulfurandnitrogen,poly[4-(2-amino)thiazoleyl-4-vinylben=ene],wassynthesized.ItsstructurewascharacterizedbyFTIRandelementalanalysis.Thefactorswhichhaveinfluenceonthereactionsuchasreactiontime,solvents,andmolarratioofreactantswereinvestigated.
简介:Wetrytoapplyaconstituentquarkmodel(avarietychiralconstituentquarkmodel)andtheresonatinggroupapproachforthemulti-quarkproblemstocomputetheeffectivepotentialbetweentheNN-inS-wave(thequarksinthenucleonsNandN-,andthetwonucleonsrelativelyaswell,areinSwave)soastoseethepossibilityiftheremaybeatightboundstateofsixquarksasindicatedbyastrongenhancementatthresholdofpp-inJ/ψandBdecays.TheeffectivepotentialwhichweobtainintermsofthemodelandapproachshowsiftheexperimentalenhancementisreallycausedbyatightS-waveboundstateofsixquarks,thenthequantumnumberoftheboundstateisverylikelytobeI=1,JPC=0-+.
简介:基于Lyapunov-Schmidt方法求出给定方程的分岐方程,Newton迭代得到其在分岐点附近的近似非平凡解枝,得到了满意的结果.
简介:
简介:采用密度泛函理论的B3LYP方法、从头算的MP2方法和自洽反应场极化连续模型(PCM),在6-311++G(2d,2p)基组水平上研究了N,N’-二甲基-S-异苯并呋喃在气相和溶液中发生S→N烷基重排反应的机理、溶剂效应和取代基效应.结果表明:该反应通过四元环机理和双位迁移机理生成产物,在气相和溶剂水中,双位迁移途径的能垒均比四元环途径低,反应主要通过双位迁移途径生成产物.在气相,苯环上发生-Cl,-NO2和-OCH3取代时,双位迁移途径的能垒在MP2/6-311++G(2d,2p)水平上比没有取代时分别低4.18,7.61,4.96kJ/mol,反应的取代基效应不明显.而在溶剂水中,苯环上发生-Cl,-NO2和-OCH3取代时,双位迁移途径的能垒在PCM-MP2/6-311++G(2d,2p)水平上比气相时分别低37.73,39.96和37.17kJ/mol,反应的溶剂化效应非常明显.理论研究结果与实验观察结果一致.
简介:Thecrystalandmolecularstructureofcopper(Ⅱ)dimericcomplexofS-methyl-B-N-(pyridineN-oxide-2-ylmethylidene)dithiocarbazatewithacetonitrile,[CuL(CH3CN)]2(ClO4)2,wasdeterminedbyX-raydiffraction.ThecomplexcrystalizesinmonoclinicsystemwithspacegroupP21/n,a=7.685(2),6=20.160(6),c=10.847(5)A,B=107.89(3),Z=2,Dc=1.788g/cm3,F(000)=835.8,u=18.17cm-1(Moka,R=0.057.EachCu(Ⅱ)ioninthecomplexissurroundedbyadistortedsquarepyramidal.ThebasalplaneiscomprisedofS,NandOatomsofoneligandtogetherwithaNatomofthesolvent--acetonitrile,whiletheaxialpositionisoccupiedbytheSatomoftheotherligand.ThebondlengthofCu-S(bridging)is3.038A.andCu-Cudistanceis3.700A.