均四嗪類(lèi)高氮化合物分子間相互作用的理論研究.pdf

1、西北大學(xué)碩士學(xué)位論文均四嗪類(lèi)高氮化合物分子間相互作用的理論研究姓名：胡銀申請(qǐng)學(xué)位級(jí)別：碩士專(zhuān)業(yè)：應(yīng)用化學(xué)指導(dǎo)教師：馬海霞20100617TheoreticalStudiesonIntermolecularInteractionofStetrazineHigh—nitrogenMaterialsAbstractStetrazinehigh—nitrogencompoundsarenewenergeticmaterials(EMs)wi吐l

2、brightprospectsofapplicationsdevelopedinrecentyears，becauseoftheirhigherpositiveenthalpyofformationlowersensitivity，andgoodthermalstabilityMoreoverhi曲nitrogenlowcarbonhydrogencontentintheirstructuresmakesthempresenthi曲de

3、nsityandeasilyobtainoxygenbalanceIntermolecularinteractionshavesignificanteffectsonmanyphysicalpropertiesofEMs，suchasdiffusionaggregationdensityanddetonationandSOonInadditionIntermolecularinteractionsarealsocloselyrelate

4、dtosafetyandmechanicalpropertiesofEMsTherefor，thereisanimportantacademicandapplicationsignificancetocarryoutstudiesontheintermolecularinteractionsofStetrazinehighnitrogencompoundsInthisdissertationbyusingdensityfunctiona

5、ltheory(DFT)B3LYPmethodsinGaussian98packageat631G木，6—311G幸and6—31lG料basissets，weinvestigatedtheintermolecularinteractionsofsixStetrazinecompounds：36diaminoStetrazinedimers(DATZ)2，36diaminoS—tetrazine一1，4diN—oxidedimers(L

6、AX112)2，36一dihydrazino—Stetrazinedimers(DHT)2，36一bis(1H1，2，3，4一tetrazol5yl—amino)Stetrazinedimers(BTATz)2，36一diguanidino—Stetrazinedimers(DGTz)236一bis—nitroguanyl—S—tetrazinedimers(DNGTz)2，and36一diaminoStetrazineammoniac

7、omplexes(DATZNH3)，36一diaminoS—tetrazine一1，4一diN—oxidehydrogenfluoridecomplexes[(LAX一112)一HFIFullyoptimizedgeometriesofeachsystemhavebeenobtainedwimDFTmethodattheirrespectivelevel；Vibrationalfrequencieswerecalculatedtoasc

8、ertainthateachstructureWascharacterizedtobetheminimaontheirpotentialenergysurfaces(noimaginaryfrequencies)；TheintermolecularinteractionenergyWascalculated、析t11basissetsuperpositionerror(BSSE)correctionandzeropointenergy(

9、ZPE)correction；Thechargeredistributionandtransferwasacquiredthroughnaturalbondorbital(NBO)analysis，andwhichWasperformedtevealtheoriginoftheintermolecularinteraction；Thechangesofthermodynamicpropertiesfromthemonomertocomp