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含硝基烷基的一些CHNO多硝基化合物的C-NO2键离解能计算——应用于撞击感度

The calculation of C - NO2 bond dissociation energy for some CHNO polynitro compounds with nitro alkyl——application to impact sensitivities

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摘要

用密度泛函方法,在B3LYP/6-31G*水平对五个含硝基烷基的硝基芳香族炸药分子和四个含硝基烷基的苯酸酯炸药分子进行了几何结构全优化、能量和频率计算.并分别对这两类炸药分子苯环上的C-NO2和烷基上的C-NO2键离解能进行了同等水平的计算.结果表明,这两类分子中的最弱键均是烷基上的C-NO2键.进一步分析实验撞击感度与分子中最弱键离解能量的关系.结果表明,最弱键离解能BDE是表征炸药撞击感度的重要指针,但不是唯一指针.除了BDE,炸药的撞击感度可能还受其它因素或反应途径的影响.

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中图分类号:O56

所属栏目:研究论文

基金项目:国家自然科学基金(10576021);贵州省教育厅自然科学重点项目(2005105)

收稿日期:2005-04-15

修改稿日期:--

网络出版日期:2006-08-20

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宋晓书:贵州师范大学理学院,贵阳,550001
令狐荣锋:贵州师范大学理学院,贵阳,550001
葛素红:河西学院物理系,张掖,734000

备注:宋晓书(1971-),女,副教授,博士研究生,主要从事原子与分子物理研究.通讯作者:E-mail:sxsh-1010@163.com

【1】Wu C J,Ree F H,Yoo C S.Quantum A.Mechanical molecular dynamics study of binary collisions of pentaerythritol tetranitrate(PETN):Its correlation to shock sensitivity[J].Propellants,Explos.Pyrotech.,2004,29:296

【2】Rice B M,Sahu S,Owens F J.Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules[J].J.Mol.Struct.(Theochem.) 2002,583:69

【3】Xiao H M.The Theory of the Molecular Orbits for Nitro Compound[M].Beijing:National Defence Industry Press,1993(in Chinese)[肖鹤鸣.硝基化合物的分子轨道理论[M].北京:国防工业出版社,1993]

【4】Fried L E,Manaa M R,Pagoria P F,Simpson R L.Design and synthesis of energetic materials[J].Annu Rev.Mater.Res.,2001,31:291

【5】Owens F J,Jayasurya K,Abrahmsen L,Politzer P.Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules[J].Chem.Phys.Lett.,1985,116:434

【6】Owens F J.Calculation of energy barriers for bond rupture in some energetic molecules[J].J.Mol.Struct.(Theochem.),1996,370:11

【7】Politzer P,Murray J S.Relationships between dissociation energies and electrostatic potentials of C-NO2 bonds:applications to impact sensitivities[J].J.Mol.Struct.,1996,376:419

【8】Cheng X L,Wang K.M,Zhang H,Yang X.D.Relationship between impact sensitivities and the electrostatic potential for five nitrophenols explosives[J].J.At.Mol.Phys.,2002,19:94(in Chinese)[程新路,王开明,张红,杨向东.五种典型硝基苯胺类炸药的静电势与撞击感度的关系研究[J].原子与分子物理学报,2002,19:94]

【9】Song X S,Cheng X L,Yang X D.Relationship between the C-NO2 bond dissociation energy values and its position in nitroaromatic molecules with alpha C-H linkage[J].J.At.Mol.Phys.,2005,22:751(in Chinese)[宋晓书,程新路,杨向东.含alpha C-H键的硝基芳香族炸药分子的C-NO2键离解能研究[J].原子与分子物理学报,2005,22:751]

【10】Pople J A,Gill P M W,Johnson B G.Kohn-sham density-functional thcory within a finite basis set[J].Chem.Phys.Lett.,1992,199:557

【11】Beck A D.Density-functional thermochemistry.Ⅲ.The role of exact exchange[J].J.Chem.Phys.,1993,98:5648

【12】Lee C,Yang W,Parr R G.Development of the colle-salvetti correlation-energy formula into a functional of the electron density[J].Phys.Rev.,1988,B37:785

【13】Politzer P,Lane P.Comparision of density functional calculations of C-NO2,N-NO2 and C-NF2 dissociation energies[J].J.Mol.Struct.(Theochem.),1996,388:51

【14】Storm C B,Stine J R,Kramer J F.Sensitivity Relationships in Energetic Materials,Chemistry and Physics of Energetic Materials[C],Bulusu S N,ed.,Netherlands:Kluwer Academic Publishers,1990.605

【15】Afanas''ev G T,Pivina T S,Sukhachev D V.Comparative characteristics of some experimental and computational methods for estimating impact sensitivity parameters of explosives[J].Propellants,Explos.Pyrotech.,1993,18:309

引用该论文

宋晓书,令狐荣锋,葛素红. The calculation of C - NO2 bond dissociation energy for some CHNO polynitro compounds with nitro alkyl——application to impact sensitivities[J]. Journal of Atomic and Molecular Physics, 2006, 23(4): 762-766

宋晓书,令狐荣锋,葛素红. 含硝基烷基的一些CHNO多硝基化合物的C-NO2键离解能计算——应用于撞击感度[J]. 原子与分子物理学报, 2006, 23(4): 762-766

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