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平顶山学院2010届本科生毕业论文HPGe谱仪系统死时间校正方法的实验研究王某某注意标题上边有一空行四号黑体，加粗，居中，段前0行，段后1行。小二号黑体，加粗，居中，段前1.5行，段后注意标题上边有一空行四号黑体，加粗，居中，段前0行，段后1行。小二号黑体，加粗，居中，段前1.5行，段后1.5行。小五号宋体/TimesNewRoman摘要小四号宋体/TimesNewRoman，1.5倍行距。给出了HPGe小四号宋体/TimesNewRoman，1.5倍行距。关键词：HPGe谱仪，死时间，校正因子小四号黑小四号黑体，加粗小四号宋体/TimesNewRomanExperimentalstudyonthemethodofdeadtime小三号字，ArialBlack，居中，段前1小三号字，ArialBlack，居中，段前1.5行，段后1.5行。标题两行间距30磅四号字，ArialBlack，居中，段前0行，段后1行。Abstract小四号字，TimesNewRoman，1.5倍行距（如果内容较多可适当减速小行距，以美观为标准）ApracticalmethodofdeadtimecorrectionforHPGespectrometersystemwasgiven.TherelationbetweenthepercentdeadtimeandthecorrectionofcountingratelossesforHPGespectrometersystemwasfoundbyusingastrongsource.Therefore,小四号字，TimesNewRoman，1.5倍行距（如果内容较多可适当减速小行距，以美观为标准）KeyWords：HPGespectrometer,Deadtime,Coefficientofcorrection英文状态下的逗号，且后有一空格小四号字，TimesNewRoman英文状态下的逗号，且后有一空格小四号字，TimesNewRoman小四号字，ArialBlack注意：如果摘要内容较多，一页排不下，则中文摘要（含关键词）单独占一页，英文摘要（含关键词）单独占一页。如下所示：

α-取代甲苯定向硝化的理论研究摘要运用密度泛函理论(DFT),研究了吸电子氟基和供电子羟基在取代甲苯的α-H以后,其邻、间、对各位次进行硝化反应的速控步骤,在B3LYP/6-311G**水平上,计算了该速控步骤基元反应各反应驻点(反应物、过渡态和中间体)的优化几何、电子结构和能量性质,并首次给出了目标硝化反应速控步骤的IR谱学的动态特征及解析,从微观层面上验证了反应坐标C—N的形成和C—H的断裂是非协同的,从而无一级动力学同位素效应的实验事实.通过对目标硝化反应速控步骤的微观动态计算,验证了氟基对甲基定位的影响.氟基的电负性大,吸电子能力强,取代甲苯的α-H以后对硝酰阳离子的进攻有抑制作用,活化能较取代前高,但比较苄基氟各位次硝化活化能的相对大小得知,－CH2F仍为邻、对位定向基团.而供电子羟基取代甲苯的α-H以后,则对硝酰阳离子的进攻有促进作用,因而各反应驻点络合物的稳定化能较α-H取代前甲苯的有所增大,且邻、对位硝化的活化能较间位低,故－CH2OH为邻、对位定位基.但对位因硝化活化能低,反应放热多,空间位阻小,为亲电试剂NO＋最有利的进攻位；而邻位则因羟基取代甲苯α-H后多了2一个氧原子,增大了邻位进攻的空间位阻,使得其络合物的能量比相应对位的高.关键词：苄基氟，苄醇，α-取代，取代基效应，速控步骤

TheoreticalStudyonSelectivityforNitrationofα-SubstitutedToluenewithNitroniumAbstractTherate-determiningstepsofisomericortho,metaandparanitrationsofbenzylalcoholandbenzylfluoridehavebeentheoreticallyinvestigatedatB3LYP/6-311G**level.Stationarypointsofthestepinvolvingreactant,transitionstateandintermediatecomplexesweresuccessfullylocatedandcharacterizedwithoutanyrestrictionontheinternalcoordinates.Theirmoleculargeometries,electronicstructures,IRspectra,andtheFMOsymmetriesoftwoinitialaromaticcompoundsandthenitroniumionhavebeenstudied.ThevibrationalshiftsofC—NandC—HstretchesfromTStoINTattherate-determiningstepoftargetaromaticnitrationsshowupthattheformationofC—NandthecleavageofC—Harenotcon-cernedbutstepwisetoprovideanexplanation,onamicroscopicscale,fortheexperimentalfactoftheabsenceofkineticisotopiceffectinthenitrationprocessforthefirsttime.Also,theinfluenceofintroducedfluorineontheorientationeffectwasfiguredbycalculatingthemicroscopicandkineticpropertiesoftherate-determiningstepofconcernedaromaticnitrations.Theattacktothebenzylfluoridewasdeactivatedbecauseofhighelectronegativityandstrongelectronwithdrawaloffluorineatom.Theactivationenergyafterα-substitutionofmethylgroupbyafluorineatombecamehigher.YettheCH2Fgroupwasstillanortho-paradirective,sincetheactivationenergiesoforthoandparanitrationswererelativelylowerthanthatofmetanitration.Contrarily,theintroductionofelectron-donatingsubstituentOHontothemethylacceleratedtheattack.Consequentlythestabilizationenergiesofcomplexesweredropedevenlowerthanbeforetheα-substitutionoccurred.Theactivationenergiesoforthoandparanitrations,however,werealsoquitelowerthantheenergyofmetanitration.Therefore,theCH2OHisanortho-paradirectinggroup.Comparedtotheortho,theparapositionisthemostfavorableduetothetoapproach,foritslowsterichindranceeffectandhighexothermicity.Attackatortho,however,becameevenmorecrowdsinceonemoreOatomhasbeenintroducedaftertheα-substitutionontothemethylgroup.Hence,thee