CAJ | 학술논문

设计了一种新型高能量密度化合物2，6，8，12-四硝基-4，10-二（硝基氧化偶氮基）-2，4，6，8，10，12-六氮杂异伍兹烷（TNBIW）。采用 B3LYP 法在6-31G**基组水平上对其结构进行了优化，得到其稳定的几何构型，在振动分析的基础上求得体系的振动频率和 IR 谱。采用 Monte-Carlo 法、Politzer 推导的公式、Kamlet-Jacobs 公式和 VLW 方程估算了密度、生成焓及爆轰性能。利用逆合成分析法设计了合成路线。结果表明，TNBIW 笼形环与 CL-20笼形环结构相似，但由于笼形结构更加扭曲，其结构稳定性较 CL-20有所降低；键离解能（BDE）为124．71 kJ/mol，稳定性良好；预估密度2．025 g/cm3，爆轰性能优于 HMX，与 CL-20相当，是一种爆炸性能良好的潜在含能化合物。
설계료일충신형고능량밀도화합물2，6，8，12-사초기-4，10-이（초기양화우담기）-2，4，6，8，10，12-륙담잡이오자완（TNBIW）。채용 B3LYP 법재6-31G**기조수평상대기결구진행료우화，득도기은정적궤하구형，재진동분석적기출상구득체계적진동빈솔화 IR 보。채용 Monte-Carlo 법、Politzer 추도적공식、Kamlet-Jacobs 공식화 VLW 방정고산료밀도、생성함급폭굉성능。이용역합성분석법설계료합성로선。결과표명，TNBIW 롱형배여 CL-20롱형배결구상사，단유우롱형결구경가뉴곡，기결구은정성교 CL-20유소강저；건리해능（BDE）위124．71 kJ/mol，은정성량호；예고밀도2．025 g/cm3，폭굉성능우우 HMX，여 CL-20상당，시일충폭작성능량호적잠재함능화합물。
A novel high-energy density compound,2,6,8,12-tetrenitro-4,10-bis (nitro-NNO-azoxy)-2,4,6,8,10, 12-hexaazaisowurtzitane (TNBIW)was designed.Its structure was optimized at the 6-31G** basis set level using B3LYP method.Its performance was calculated and the stable geometry of the compound was obtained.The vibra-tional frequencies and IR spectrum were obtained on the basis of vibrational analysis.The density and enthalpy of formation of the compound were calculated theoretically by a Monte-Carlo method and prediction formula presented by Politzer respectively.Its detonation velocity and detonation pressure were predicted by the formulae of Kamlet-Jacobs and VLW.The inverse synthetic analysis method was carried out to design a feasible synthetic route.The re-sults show that the structure of TNBIW is similar with CL-20,and the stability of its structure is lower than that of CL-20 because of more twisty structure.The bond dissociation energy (BDE)is 124.71 kJ·mol-1 ,having good sta-bility.Its detonation properties are superior to HMX and equivalent to CL-20,showing that it is a potential energet-ic compound with desirable explosive properties.