DNAZ含能盐和衍生物的合成、结构、热行为、非等温热分解动力学及理论研究

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1、西北大学硕士学位论文DNAZ含能盐和衍生物的合成、结构、热行为、非等温热分解动力学及理论研究姓名：管玉雷申请学位级别：硕士专业：工业催化指导教师：宋纪蓉20090613AbstractMulti—nitroazetidinesareoneoftheimportantnewhighdensityenergeticmaterialsbecauseofitshi曲strainenergyassociatedwiththeirfour-memberring．Soitisimportanttostudythesynthesisandpropertiesofmulti-nitroazetidinesfor

2、thetheoreticalstudyandmilitaryapplications．SixenergeticsaltsandtwoenergeticderivativesofDNAZweresynthesizedbysomeimprovementonpatentmethods，andtheeightcompoundswerecharacterizedbyelementalanalysis，IRandNMR．Thesin西ecrystalsoffourcompoundswereobtainedbyslowevaporationofasolventatroomtemperatureandthei

3、rcrystalstructuresweredeterminedbyafour-circleX—raydiffractometer．Thefourcompoundsare：DNAZ·HCl04，DNAZ·BHA，(DNAZ·CObandN-Benzoyl—DNAZ．ThemoleculargeometriesandelectronicsstructuresoffourcompoundsincludingDNAZ’HCl04，DNAZ。BHA，(DNAZ·CObandN-Bermoyl—DNAZwereoptimizedwithDensity-FunctionalTheory(DFT)metho

4、dofAmsterdamDensityFunctional(ADF)．Additionally，Mawrbondorders，Hirshfeldchargesofatoms，frontierorbitalenergywerecalculatedandtherelationshipwiththestabilityofthecompoundwasdiscussed．TheDSC，TG／DTGtechniqueswereusedtostudythethermalbehaviorofBDNAZ‘HCl04，DNAZ‘HN03，DNAZ·HCl04，，DNAZ‘3，5一DBNA，(DNAZ。HOOCh，

5、DNAZ’BHA，(DNAZ-CObandN-Benzoyl—DNAZunderanon—isothermalcondition．TheKissingermethod，Ozawamethod，thedifferentialmethodandtheintegralmethodwerecarriedouttodeterminethekineticparameters，theapparentactivationenergy(目andthepre—exponential似)of(DNAZ。HOOC)2andDNAZ·HCl04intheexothermicprocesses．Thethermaldec

6、ompositionmechanismfunctionweregotandthevalue(‰o)ofthepeaktemperature(昂)correspondingtop0，thecriticaltemperatureofthermalexplosion(Tb)，theentropyofactivation(ASj，enthalpyofactivation(M-／jandGibbsfreeenergyofactivation(AGjwereobtained．Thetemperature—resistantregularityofthecompoundswasalsodiscussed．T

7、hespecificheatcapacityofBDNAZ‘HCl04，DNAZ·HN03，DNAZ‘HCl04，TTDNAZ·3，5一DBNA，(DNAZ·HOOC)2，(DNAZ—C0)2andN-Benzoyl—DNAZweredeterminedwithcontinuouscDmodeofmircocalorimeter(Micro-DSCHI)．Usingthedeterminedrel