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3 个结果
  • 简介:PotentialenergysurfaceofHNOSsystemisinvestigatedbymeansofMP2methodwith6-311++G(d,p)basisset.TheenergyforeachminimumandsaddlepointonthepotentialenergysurfaceiscorrectedattheQCISD(T)/6-311++G(3df,2p)leveloftheorywithzero-pointvibrationalenergyincluded.Asaresult,eighteenisomersaretheoreticallypredictedandcis-HNSOisfoundtobeglobalminimumonthepotentialenergysurface,Wherein,fourteenisomersareconsideredaskineticallystablespecies,andshouldbeexperimentallyobserved.ComparisonsaremadeforHNOSsystemwithitsanalogues,HNO2andNHS2.Thenatureofbondingandisomers'stabilityofHNOSsystemaresimilartoHNS2.TheobvioussimilaritiesanddiscrepanciesamongHNOS,HNO2andHNS2areattributedtothehypervalentcapacityofsulfur,oxygenandnitrogenatoms.

  • 标签: HNOS 异构体 结构 性质 稳定性 MP2方法
  • 简介:TheseparationofxyleneisomersusingGCisamuchdifficulttaskforalongtime,ontheotherhandtheyareveryimpoFtantindustrialmaterials,sofindingagoodstationaryphasehasbeenaninterestingwork.Anexcellentseparationofxyleneisomerswasobtainedbyusing2,6-di-O-pentyl-3-O...

  • 标签: XYLENE ISOMERS SEPARATION CAPILLARY STATIONARY phase