对称的吡嗪并环脲硝基衍生物结构和性能的量子化学研究.pdfVIP

780 MACong-ming，LIUZu-liang，YAO Qi—zheng 文章编号 ：1006—9941(2014)06-0780—06 Quantum ChemicalStudiesontheStructuresandPropertiesofNitroDerivativesof SymmetricPyrazino-dicycloureas MA Cong-ming’，LIUZu—liang’，YAO Qi-zheng ' fi SchoolofChemicalEngineering．NanjingUniversityofScience&Technology，Nanjing210094，China；2．SchoolofPharmacy，ChinaPharmaceuticalUniversity Nanjing210009，China) Abstract．ThemolecuIargeometriesandelectronicstructuresofnitroderivativesofsymmetricpyrazino·dicycloureaswereobtainedbyadensityfunc- tionaItheoryfDFT)methodwithDFT—B3LYP／6．31G一 ．TheirvaluesoftheoreticaImolecuIardensity(p)andheatofformation(HOF)werecom— putedbyquantum chemicalmethod．Thevaluesofdetonationvelocity(D)anddetonationpressure(p)wereestimatedusingKamlet一}acobsequa· tions．StudiesontherelationshiPbetweenstructureandpropertyofthesenitroderivativeswereperformed．Resultsshow thatthenumber。positions， surroundingandsymmetryofthen；trogrouPwithinthemolecuIeandthesymmetryofthemolecularstructurearesomeprincipalfactorsaffectingthe thermaIstabiIitiesanddetonationpropertiesofnitroderivativesofsymmetricpyrazino—dicycloureas．ThevaIuesofP，H0F，D andPfor1，3，5，7一tetra— nitro。5，7-dihydrodiimidazo[4，5．b：4 ，5．e]pyrazine一2，6(1H，3H)一dioneare2．O3g ·cm-3，265．63kJ·mol-。，9．O8km ·s～，and39．22GPa， respectively．Thestructureof1，3，5，7-tetranitro一2，6-dioxo一1，2，3，5，6，7一hexahydrodiimidazo[4，5一b：4 ，5-e]pyrazine-4-oxideisunstable．These resuItsobtainedprovidebasicresearchdataformoleculardesignandsynthesisofnovelhighenergeticdensitycompounds(HEDC) Keywords：quantum chem istry；detonationperformance；cycloureanitramine；pyrazinering CLC number：TJ55；064 Documentcode：A DOI·10．11943／j．issn．1006-9941．2014．06．013 derivativesofsymmetricpyrazino—dicycloureas，2，3，5，6-tet— 1 lntr0duction