摘要
TheinteractionsbetweenmetalionssuchasZn2+,Pb2+,Mn2+,Hg2+,Cd2+,Ni2+andchitosanhavebeeninvestigatedusingthemodelclustermodelmethodanddensityfunctionalmethod.FulloptimizationandfrequencyanalysisofallclustermodelshavebeenperformedemployingB3LYPhybridmethodat3-21Gbasissetlevelexceptmetalionswhichwereinvokedtouseeffectivecorepotential(ECP)method.Theenergychanges,andthemainstructuralparametershavebeenobtainedduringthetheoreticalstudyoftheadsorptionofmetalionsonthechitosan.Thecalculationsshowedthatthecoordinationmodesofmetalionswithchitosanmodelsweredifferent,thegeometriesofMn2+,Zn2+,Cd2+,Hg2+,Pb2+ionscoordinatedwithtwonitrogenatomsandtwooxygenatomsweredistortedtetrahedral,whilethesquareplanarstructureofNi2+coordinatedtwonitrogenatomsandtwooxygenatomswasobserved.Theheatofreactionbetweensixmetalionsandchitosanmodelsshowedtheorder:Mn2+＞Ni2+＞Zn2+＞Pb2+＞Hg2+＞Cd2+,thissuggestedthatthecoordinationstrengthofMn2+＞Ni2+＞Zn2+＞Pb2+＞Hg2+＞Cd2+.
出版日期
2005年01月11日（中国期刊网平台首次上网日期，不代表论文的发表时间）
