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Theoretical Study of the Structure,Mechanism of Detonation Initiation and Stability of Transition Metal Carbohydrazide Nitrates 被引量:1

Theoretical Study of the Structure,Mechanism of Detonation Initiation and Stability of Transition Metal Carbohydrazide Nitrates
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摘要 The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide (CHZ) nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof (HSE) functional yields the most accurate geometry. The initiating reaction of detonation in [Mn(CHZ)3](NO3)2 and [Zn(CHZ)3](NO3)2 is the formation of NO3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled (3d5) and full-filled (3d10) electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes. The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide (CHZ) nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof (HSE) functional yields the most accurate geometry. The initiating reaction of detonation in [Mn(CHZ)3](NO3)2 and [Zn(CHZ)3](NO3)2 is the formation of NO3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled (3d5) and full-filled (3d10) electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第10期1491-1496,共6页 结构化学(英文)
基金 supported by the National Natural Science Foundation of China(No.20471008) the Natural Science Foundation of Chongqing(No.cstc2011jjA50013) the Chongqing Municipal Commission of Education(No.KJ111310)
关键词 energetic material density functional theory mechanism of detonation initiation electronic structure STABILITY energetic material, density functional theory, mechanism of detonation initiation,electronic structure, stability
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  • 1[Ivanov, M. G; Kalinichenko, 1.1. Complexes of metal nitrates, sulfates and chlorides of carbohydrazide. Zh. Neorg. Khim. 1981,26,2134-2137.
  • 2Sinditskii,V. P.; Fogeizang, A. E.; Dutov, M. D.; Sokol, V. I.; Serushkin, V. V.; Svetlov, B. S.; Poraikoshits, M. A. Structure of complex-compoundsof metal chlorides, sulfates, nitrates and perchlorates with carbohydrazide. Zh. Neorg. Khim. 1987, 32, 1944-1949.
  • 3Akiyoshi, M.; Nakamura, H.; Hara, Y. The thermal behavior of the zinc complexes as a non-azide gas generant for safer driving: Zn complexes ofthe carbohydrazide and semicarbazide. Propel!. Explos. Pyrotech. 2000,25,41-46.
  • 4Akiyoshi, M.; Nakamura, H.; Hara, Y. The strontium complex nitrates of carbohydrazide as a non-azide gas generator for safer driving: the thermalbehavior of the Sr complex with various oxidizing agents. Propell. Explos. Pyrotech. 2000,25,224-229.
  • 5Sonawane, S. H.; Gore, G M.; Polke, B. G; Nazare, A. N.; Asthana, S. N. Transition metal carbohydrazide nitrates: bum-rate modifiers forpropellants. Def. Sci.丄 2006,56,391-398.
  • 6Ma, G X. Researches on Preparation and Characterization of Nitrate Nitrogen-rich Coordination Compounds. Beijing Institute of Technology,Beijing 2005.
  • 7Huang, H. S.; Zhang, T. L.; Zhang, J. G; Wang, L. Q. A screened hybrid density fimctional study on energetic complexes: metal carbohydrazidenitrates. Int. J. Quantum Chem. 2011, 111, 2311-2316.
  • 8Slater, J. C. Quantum Theory of Molecules and Solids. McGraw-Hill, New York 1974.
  • 9Vosko, S. H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis.Can. J. Phys. 1980, 58, 1200-1211.
  • 10Perdew, J. P.; Burke, K.; Emzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.

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