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1、遼寧師范大學(xué)碩士學(xué)位論文TS1分子篩Lewis酸性的理論計(jì)算研究姓名：王伊蕾申請(qǐng)學(xué)位級(jí)別：碩士專(zhuān)業(yè)：有機(jī)化學(xué)指導(dǎo)教師：周丹紅20090501TS1分子篩Lewis酸性的理論計(jì)算研究Abstract：TheTS1zeoliteiSanexcellentselectiveoxidatcatalystbutthesitingofTiandtheacidityarestillincontroversyInthispapeLtheLewisaci

2、dityofTicontainingMFIzeolitewithTi4ionlocatedatdifferenttetrahedralsiteswasstudiedusingdensityfunctionaltheoryandONIOM2methodTheadsorptionofbasicprobemoleculessuchasCO，NH3，acetonitrile，andpyridineontheTiactivecenterWasex

3、ploredandthegeometryandadsorptionenergyoftheadsorptioncomplexeswecalculated111enaturalbondorbital(NBO)analysiswasusedtoexaminetheelectronicstructureofcomplexesTheobtainedresultsareasfollowing1TheclustermodelswithTilocate

4、dindeferenttetrahedralsitesinMFIzeolitewerbuildedandtheirstructurewereoptimizedandthegeometricparameterswereanalyzedItWasfoundthatthesunstitutionofframeworkTiinducestheframeworklatticeexpandedBycomparingtheenergiesofdiff

5、erentmodelsweproposedthattheframeworkTiisprefertosubstitutetheT12siteTheNBOanylisisindicatedthatinTi04unittherearethreeTiOdoublebondandoneTi一0singlebond，wichareinaconjungted7cbondingsystem2Theadsorptionoffourdifferentpro

6、bemoleclulesontheTS1zeolitewerecalclulatedandtheirgeometricparameterswereanalysedandcompared，theNB0anaylsiswereperformedTheresultsindicatedthatTilocatedatT12siteofMFIpresentsobviousLewisaciditywhereNH3moleculecanbeabsorb

7、stronglyNBOanalysisshowthattheLewisacidityinducedbyframeworkTiderivesfromtheempty6木(Ti—o)orbitalwhichCanacceptthelonepairelectronsofbasicprobemoleculesTheadsorptionofNH3inducesTi4iontochangefromquasitetrahedralsymmetryto

8、trigonal—bipyramidssymmetry3TheST8T54Tand78Tclustemodelswerebuilded，andtheiradsorptionwithNH3moleclulewerecalculatedbydensityfunctionaItheoryandONl0M2methodsThegeometricparametersandadsorptionenergieswereanalysed，andnoti

9、ceabledifferencesbetweenthemodelswerefoundNBOanalysisrevealsthatthedifferenceoftheadsorptionenergyisoriginedfromthenotableeffectbetweentheTiactivecenterandadsorptionmoleculesandthesecondlayerframeworkoxygenatoms4The8Tand

10、78TclustermodelscenteredonnTil2sitewerebuildedandtheiradsorptionwiththesolventmoleclulesofCH30HandH20werecalclulatedTheresultsindicatedthatCH30HandH20moleclulescanforrntheacidbasicadsorptioncomplexwithTicenterandthegeome

11、tricsymmetryofTi4十ionchangedformtetrahedraltofivecooperatedtrianglebipyramid111elatticestructureWaschangedobviouslyInaddition，H20moleculeformstheweakhydrogenbondingwiththesecondlayerframeworkoxygenatomsKeywords：TS1zeolit

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