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BNCP的量子化学研究 被引量：2

Quantum-chemical Studies on Tetraamminebis(5-nitrotetrazolato)Cobalt(Ⅲ)Perchlorate(BNCP)
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摘要 采用量子化学密度泛函理论方法,计算了起爆药BNCP的分子结构参数,分析了BNCP的结构特点、光谱与感度性能。研究表明:BNCP中NH_3和ClO_4上的N和O形成了强亲核中心,而NO_2上的N以及Cl、Co原子形成了强亲电子中心。BNCP外层电子由ClO_4上的O_(35～38)原子向四唑环的取代NO_2上的N_(16～17)原子转移,这一能量跃迁值为486.98nm。计算了BNCP分子的红外理论图谱,其结果与实验值相吻合。 By using DFT method of quantum chemistry, the BNCP molecule structure parameters were calculated.The BNCP structural characteristic, performance of spectrum and sensitivity have been analyzed. The result showed that the nucle0philic center was N,O atom in NH3 和 C104, the electronic center was N atom in NO2 and Cl, Co atoms. The BNCP outside electron was moved from O atom in CIO4 to N atom in NO2, the energy transition value was 486.98nm. The BNCP theory IR spectrum were calculated at BLYP/DNP. The results of calculation on IR were essentially consistent with experimental values.
作者 盛涤伦 王燕兰 朱雅红 陈利魁 杨斌 徐鸣昊
机构地区 中国兵器工业第
出处 《火工品》 CAS CSCD 北大核心 2010年第3期34-38,共5页 Initiators & Pyrotechnics
关键词 高氯酸·四氨·双(5-硝基四唑)合钴(Ⅲ)(BNCP) 量子化学 分子结构 感度 红外光谱 BNCP Quantum chemistry Molecule structure Sensitivity IR spectrum
分类号 TQ563 [化学工程—炸药化工]
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参考文献7

  • 1盛涤伦,马凤娥,等.BNCP起爆药的合成及其主要性能[J].含能材料,2000,8(3):100-103. 被引量：42
  • 2John Fronabarger,Alex Schuman,RobertD.Chapman,Wayne Fleming and WilliamB Sanborn and Tom Massis.Chemistry and development of BNCP,a novel DDT explosive[C]//International Symposium Energetic Materials Technology.Florida,USA,1994.
  • 3John W,Fronaberger and Willian B,Sanborn,Tom Massis.Recent activities in the development of the explosive-BNCP[C]//22th International Pyrotenics Seminar.Fort Colorado,1996.
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二级参考文献9

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共引文献46

同被引文献26

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火工品
2010年 第3期

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