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Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (1): 27-32. Previous Articles     Next Articles

Original Articles

1,3,5,7-四硝基金刚烷结构和性能的理论研究

许晓娟1 2， 肖鹤鸣*1， 居学海1，贡雪东1   

  1. (1 南京理工大学化学系 南京210094)
    (2 盐城师范学院化学系 盐城 224002)
  • 投稿日期:2004-05-28 修回日期:2004-09-06 发布日期:2010-12-10
  • 通讯作者: 肖鹤鸣

Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane

XU Xiao-Juan1,2, XIAO He-Ming*1, JU Xue-Hai1, GONG Xue-Dong1   

  1. (1 Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Department of Chemistry, Yancheng Normal School, Yancheng 224002)
  • Received:2004-05-28 Revised:2004-09-06 Published:2010-12-10
  • Contact: XIAO He-Ming

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DFT-B3LYP/6-31G* method was used to obtain fully optimized molecular geometry and electronic structure of 1,3,5,7-tetranitroadamantane. The IR spectra were obtained and assigned by vibrational analysis. The thermodynamic properties were calculated by statistic thermodynamics. Pyrolysis mechanism was investigated using unrestricted Hatree-Fock model of semi-empirical MO method, getting the transition state and activation energy, and finding that the rupture of C—NO2 bond is preferential. Also, detonation velocity and detonation pressure were evaluated by means of Kamlet-Jacobs equation based on the calculated density and heat of formation.

Key words: 1,3,5,7-tetranitroadamantane, MO calculation, IR spectrum, pyrolysis mechanism, detonation property