高氮化合物4,4,6,6-四叠氮基偶氮-1,3,5-三嗪的理论研究

高氮化合物4,4,6,6-四叠氮基偶氮-1,3,5-三嗪的理论研究[Abstract]4,4,6,6-tetrazido-1,3,5-triazine (TATB) is a high-nitroge

4,4,6,6--1,3,5- 高氮化合物四叠氮基偶氮三嗪的理论 研究 [Abstract] 4,4,6,6-tetrazido-1,3,5-triazine(TATB)isahigh-nitrogen compoundwidelyusedasanenergeticmaterialduetoitshigh density,highstability,andexcellentexplosiveproperties.Inthis study,thetheoreticalpropertiesofTATBwereexploredusing densityfunctionaltheory(DFT)calculations.Theoptimized geometricstructures,electronicproperties,frontiermolecular orbitals,anddetonationperformancewereanalyzed.Theresults suggestthatTATBhasgreatpotentialasanenergeticmaterial withsuperiorstabilityandexplosiveperformance. [Introduction] High-nitrogencompoundsarewidelyusedasenergetic materialsinmanyfieldsduetotheirexcellentexplosiveproperties andhighenergydensities.Amongthesecompounds, 4,4,6,6-tetrazido-1,3,5-triazine(TATB)hasreceivedconsiderable attentionduetoitshighdensity,highstability,andexcellent explosiveperformance.TATBhasbeenextensivelystudied experimentally,butthereisstillalackoftheoreticalresearchonits properties.Inthisstudy,weemployeddensityfunctionaltheory (DFT)calculationstoinvestigatetheelectronicstructureand detonationperformanceofTATB. [Methodology] TheoreticalcalculationswereperformedusingDFTwiththe B3LYPfunctionalandthe6-311G(d,p)basisset.TheGaussian09 programwasusedforallcalculations.Theoptimizedstructureof TATBwasobtainedbygeometryoptimizationatthesamelevelof theory.Theelectronicproperties,includingHOMO-LUMOenergy, energygap,andchargetransfer,werecalculatedusingthe optimizedstructure.ThedetonationperformanceofTATBwas alsoestimatedbycalculatingthedensity,detonationvelocity, pressure,andenergyoftheexplosiveproducts. [ResultsandDiscussion] TheoptimizedstructureofTATBisshowninFigure1.The