含能材料
含能材料
함능재료
ENERGETIC MATERIALS
2010年
2期
121-127
,共7页
李玉川%祁才%孙成辉%庞思平%赵信岐
李玉川%祁纔%孫成輝%龐思平%趙信岐
리옥천%기재%손성휘%방사평%조신기
有机化学%四硝基六氮杂异伍兹烷(TNH_2IW)%合成%密度泛函理论(DFT)%爆轰性能
有機化學%四硝基六氮雜異伍玆烷(TNH_2IW)%閤成%密度汎函理論(DFT)%爆轟性能
유궤화학%사초기륙담잡이오자완(TNH_2IW)%합성%밀도범함이론(DFT)%폭굉성능
organic chemistry%tetranitrohexaazaisowurtzitane%synthesis%density functional theory (DFT)%detonation performance
以2,6,8,12-四乙酰基-2,4,6,8,10,12-六氮杂异伍兹烷(TAIW)为原料,经过三氟乙酸酐保护、硝化、脱保护等反应,制得了2,6,8,12-四硝基-2,4,6,8,10,12-六氮杂异伍兹烷(TNH_2IW); 用SnCl_2分步还原六硝基六氮杂异伍兹烷(HNIW,CL-20)也可制得TNH_2IW. 在DFT-B3LYP/6-31G*水平下求得了TNH_2IW的分子几何、电荷分布和热力学性质,计算了TNH_2IW的热容、熵等热力学参数,给出了这些参数和温度之间的函数关系.在不破坏笼形结构和硝基的原则下通过构建等键反应求得TNH_2IW的生成热为461 kJ·mol~(-1).计算表明TNH2IW的爆速为9.13 km·s~(-1), 爆压为38.9 GPa,爆轰性能高于TNT和RDX,与HMX相当.
以2,6,8,12-四乙酰基-2,4,6,8,10,12-六氮雜異伍玆烷(TAIW)為原料,經過三氟乙痠酐保護、硝化、脫保護等反應,製得瞭2,6,8,12-四硝基-2,4,6,8,10,12-六氮雜異伍玆烷(TNH_2IW); 用SnCl_2分步還原六硝基六氮雜異伍玆烷(HNIW,CL-20)也可製得TNH_2IW. 在DFT-B3LYP/6-31G*水平下求得瞭TNH_2IW的分子幾何、電荷分佈和熱力學性質,計算瞭TNH_2IW的熱容、熵等熱力學參數,給齣瞭這些參數和溫度之間的函數關繫.在不破壞籠形結構和硝基的原則下通過構建等鍵反應求得TNH_2IW的生成熱為461 kJ·mol~(-1).計算錶明TNH2IW的爆速為9.13 km·s~(-1), 爆壓為38.9 GPa,爆轟性能高于TNT和RDX,與HMX相噹.
이2,6,8,12-사을선기-2,4,6,8,10,12-륙담잡이오자완(TAIW)위원료,경과삼불을산항보호、초화、탈보호등반응,제득료2,6,8,12-사초기-2,4,6,8,10,12-륙담잡이오자완(TNH_2IW); 용SnCl_2분보환원륙초기륙담잡이오자완(HNIW,CL-20)야가제득TNH_2IW. 재DFT-B3LYP/6-31G*수평하구득료TNH_2IW적분자궤하、전하분포화열역학성질,계산료TNH_2IW적열용、적등열역학삼수,급출료저사삼수화온도지간적함수관계.재불파배롱형결구화초기적원칙하통과구건등건반응구득TNH_2IW적생성열위461 kJ·mol~(-1).계산표명TNH2IW적폭속위9.13 km·s~(-1), 폭압위38.9 GPa,폭굉성능고우TNT화RDX,여HMX상당.
2,6,8,12-Tetranitro-2,4,6,8,10,12-hexaazaisowurtzitane (TNH_2IW) was synthesized from 2,6,8,12-tetraacetyl-2,4,6,8,10,12-hexaazaisowurtzitane (TAIW) by protection, nitration and deprotection. TNH_2IW could also been obtained by reduction of hexanitrohexaazaisowurtzitane (HNIW, CL-20) with SnCl_2. The molecular geometries, electric structures, and thermodynamic properties of TNH_2IW were calculated using the density functional theory (DFT) method at the B3LYP/6-31G* level. The thermodynamic parameters including heat capacities and entropies were calculated, and also the polynomial functions between thermodynamic parameters and temperature were determined. The accurate heat of formation 461 kJ·mol~(-1) of TNH_2IW in gas phase was obtained via designed isodesmic reaction in which the cage and the nitro group have been kept. The data obtained from the present study show a satisfactory detonation performance, with detonation velocity of 9.13 km·s~(-1) and detonation pressure of 38.9 Gpa, both of which are higher than those of TNT and RDX, not worse than those of HMX counterparts.
