Polydifluoroaminophenol Compounds And Polynitraminehexaazaadamantane Compounds Were Researched As High Energy Density Compounds

Traditionally, we called energy material, which was the highenergy density compounds (HEDC), which was some specialmaterials that could release large energy under certain conditionsto give service to human. HEDC show extensively role in powers,fuels, propellants and fireworks, especially, nowadays, manyscientists pay more attention to it. In the last centrury, scientistsbegan to research the Nn groups and compounds, because it canrelease more than50KJ energy every unit, meanwhile, relativetheory research were numerous. However, to our pity was that thestability of the high percentage nitrogen cluster was sounsatisfactory, especially the difficulty of synthesis in actualexperiment, therefore, along with the research, in the next severaldecades, some functional groups containing nitrogen element werediscovered and added to some matrix, like nitrogen heterocyclic,some organic compounds were substituted by the functional groupscontaining nitrogen element, all those measures were aiming todiscover novel energy compounds. Afterwards, some new discoverywere emerge in a large number, the novel high energy density compounds not only have better detonation parameters, like, ρ,detonation pressure, detonation velocity, they were all closely tothe ideal explosives. Similarly, the same actual problem weresuffered, it was difficult to synthesis the explosives in the actuallaboratory, the analog computation in compute was created andapplied to our analog calculation, it was a safe, simple and highaccuracy method, research the property of compounds in theory, ithas already contributed on our physical chemistry research.In this paper, two kinds of compounds were introduced, analogcompute were conducted utilizing the accurate chemicalcalculation method. Two different method were applied to research,the error were decreased and the contrast were researched.Isodesmic theory was utilized to calculate the Heat of formation(HOF), the density functional theory and Kamlet-Jacob equationswere utilized to calculate the explosive parameters. According tothe “principal of the smallest bond order”, the Mulliken population,bond dissociation energy and bond length were also studied, whichwould influence the stability of compounds, all of the research canguide the synthesis of explosive compounds in laboratoryexperiment.1. Polydifluoroaminophenol compoundsTwo different method DFT-B3LYP-6-311G**andDFT-B3P86/6-311G**were adopted to fully optimize the eighteenkinds of compounds, the detonation pressure, detonation velocity,ρ, HOF, bond dissociation energy and the ELUMO-HOMOwerecalculated. According to the calculated parameters, someconclusion was obtained. When the–NF2groups reach three, the detonation pressure, detonation velocity and ρ would wellcorrespond the requests of ideal explosives. At the same time, thebond dissociation energy of all of the eighteen kinds of compoundswere bigger than80KJ/mol, this may ensure the compounds havebetter stability. Researching the values, we may conform the initialbreaking bond position, contrasing the ELUMO-HOMOwith idealexplosives, we can also find the difference with the ideal explosiveswas so little. To conform the K-J equations were available, we alsocalculated the wall velocity, it also obtained the same conclusionwith other explosive parameters. When the compounds satisfy therequests of both stability and explosive property among theeighteen compounds, we can conform thetetra-difluoroaminophenol and the penta-difluoroaminophenolwould display ideal explosive property. They may be regarded as thepotential novel explosive compounds, we hope that our researchwould provide theory guidance to the synthesis of compounds in thelaboratory.(2). Polynitraminehexaazaadamantane compoundsTwo different methods were adopted, DFT-B3LYP-6-31G*andDFT-B3P86/6-31G*in Gaussian03package. All the ten kinds ofcompounds were fully optimized.Polynitraminehexaazaadamantane compounds were researched,according to the calculated explosive parameters, detonationpressure, detonation velocity, ρ, HOF, meanwhile, the Mullikenpopulation and bond length were studied. Contrasting the D, P andρ values with ideal explosive compounds, we can conclude thatwhen the–NHNO2functional groups surpass three, the substituendums would show better detonation pressure anddetonation velocity. All of the HOF of the ten compounds werepositive, which reflected that compounds would store more energyand can provide more energy for humans. Considering the stabilityof compounds and the weakest bond, the change rule of Mullikenpopulation and bond length were discussed, we can conclude thatthe N-N bond was the weakest bond, it was also the vital bond toinfluence the the stability of compounds, it can be seen the largerthe Mulliken charges and the shorter the bond length, thecompounds would own better stability. In conclusion, afterresearching the stability and detonation parameters, thetetra-nitraminehexaazaadamantane,penta-nitraminehexaazaadamantane and the hex-nitraminehexaazaadamantane would be thepotential novel explosive.