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Original Articles

The First-Principle Study on the Crystal Structures of Azido Derivatives of Benzene

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References

  • Fair , H. D. and R. F. Walker . 1977 . Physics and Chemistry of the Inorganic Azides, Energetic Materials . New York : Plenum Press .
  • Garner , W. E. 1955 . Chemistry of the Solid State . London : Butterworth Scientific Publications .
  • Bowden , F. P. and A. D. Yoffe . 1958. Fast Reactions in Solids . London : Butterworth Scientific Publications.
  • Evans , B. L. , A. D. Yoffe , and P. Gray . 1959 . Physics and chemistry of the inorganic azides . Chemical Reviews , 59 : 515 – 568 .
  • Yoffe , A. D. 1996 . Developments of Inorganic Nitrogen Chemistry . New York : Elsevier .
  • Young , D. A. 1966 . Decomposition of Solids . Oxford , UK : Pergamon Press .
  • Liu , X. , W. Xu , and S. Lu . 2009 . DFT theoretical study on nitrogen-rich compounds C6H6-n(N3)n (n = 1–6) . Chemical Journal of Chinese Universities , 30 : 1406 – 1409 (in Chinese) .
  • Du , H. , X. Xu , Y. Liu , H. Liu , F. Wang , J. Zhang , and X. Gong . 2011 . Theoretical studies on the nitro and azido derivatives of benzene . Acta Chimica Sinica , 69 : 269 – 276 (in Chinese) .
  • Arenas , J. F. , J. C. Otero , S. Adelaida , and S. Juan . 1998 . Application of SQMFF vibrational calculations to transition states: DFT and ab initio study of the kinetics of methyl azide and ethyl azide thermolysis . Journal of Physical Chemistry A , 102 : 1146 – 1151 .
  • Zhu , W. , X. Zhang , T. Wei , and H. Xiao . 2008 . DFT study of effects of potassium doping on band structure of crystalline cuprous azide . Chinese Journal of Chemistry , 26 : 2145 – 2149 .
  • Zhu , W. , J. Xiao , and H. Xiao . 2006 . Comparative first-principles study of structural and optical properties of alkali metal azides . Journal of Physical Chemistry B , 110 : 9856 – 9862 .
  • Zhu , W. , J. Xiao , and H. Xiao . 2006 . Density functional theory study of the structural and optical properties of lithium azide . Chemical Physics Letters , 422 : 117 – 121 .
  • Zhu , W. and H. Xiao . 2006 . Ab initio study of energetic solids: Cupric azide, mercuric azide, and lead azide . Journal of Physical Chemistry B , 110 : 18196 – 18203 .
  • Zhu , W. , X. Zhang , and T. Wei . 2009 . First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene . Journal of Molecular Structure (Theochem) , 900 : 84 – 89 .
  • Klapötke , T. M. 1997 . Recent developments in the chemistry of covalent azides . Chemische Berichte , 130 : 443 – 452 .
  • Fraenk , W. and T. M. Klapotke . 2002 . Recent developments in the chemistry of covalent main group azides . In Inorganic Chemistry Highlights ( 1 – 324 ). New York : Wiley .
  • Bräse , S. and K. Banert . 2010 . Organic Azides: Syntheses and Applications . New York : Wiley .
  • Patai , S. and Z. Rappoport . 1995 . The chemistry of functional groups: Supplement D2: The chemistry of halides pseudo-halides and azides (in 2 parts). New York : Wiley .
  • (a) Bock , H. and R. Dammel . 1987 . The pyrolysis of azides in the gas phase . Angewandte Chemie International Edition , 26 : 504 – 526 ; (b) Bock, H. and R. Dammel. 1988. Gas-phase reactions. 66. Gas-phase pyrolysis of alkyl azides: Experimental evidence for chemical activation. Journal of the American Chemical Society , 110 : 5261 – 5269 .
  • Wilson , A. J. C. 1988 . Space groups rare for organic structures. I. Triclinic, monoclinic and orthorhombic crystal classes . Acta Crystallographica Section A: Foundations , 44 : 715 – 724 .
  • Mighell , A. D. , V. L. Himes , and J. R. Rodgers . 1983 . Space-group frequencies for organic compounds . Acta Crystallographica Section A: Foundations , 39 : 737 – 740 .
  • Srinivasan , R. 1992 . On space-group frequencies . Acta Crystallographica Section A: Foundations , 48 : 917 – 918 .
  • Baur , W. H. and D. Kassner . 1992 . The perils of Cc: Comparing the frequencies of falsely assigned space groups with their general population . Acta Crystallographica Section B: Structural Science , 48 : 356 – 369 .
  • Xiao , H. and Y. Li . 1996 . Banding and Electronic Structures of Metal Azides . Beijing , China : Science Press .
  • Zhu , W. , J. Xiao , and H. Xiao . 2006 . Comparative first-principles study of structural and optical properties of alkali metal azides . Journal of Physical Chemistry B , 110 : 9856 – 9862 .
  • Zhu , W. , J. Xiao , and H. Xiao . 2006. Density functional theory study of the structural and optical properties of lithium azide. Chemical Physics Letters , 422: 117–121.
  • Xu , X. , H. Xiao , and J. Xiao . 2006 . Molecular dynamics simulations for pure ϵ-CL-20 and ϵ-CL-20-based PBXs . Journal of Physical Chemistry B , 110 : 7203 – 7207 .
  • Zhu , W. , J. Xiao , and G. Ji . 2007 . First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine . Journal of Physical Chemistry B , 111 : 12715 – 12722 .
  • Xiao , H. M. and Y. F. Li . 1995 . Banding and electronic-structures of metal azides—Sensitivity and conductivity . Science in China - Series B , 38 : 538 – 545 .
  • Zhu , W. and H. Xiao . 2010 . First-principles band gap criterion for impact sensitivity of energetic crystals: A review . Structural Chemistry , 21 : 657 – 665 .

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