• image 01
    Volume 1, No.1, 2012
  • image 02
    Volume 1, No.2, 2012
  • image 01
    Volume 1, No.3, 2012
  • image 02
    Volume 2, No.1, 2013
  • image 02
    Volume 2, No.2, 2013
  • image 02
    Volume 2, No.S1, 2013
  • image 02
    Volume 2, No.3, 2013
  • image 02
    Volume 2, No.4, 2013
  • image 02
    Volume 3, No.1, 2014
  • image 02
    Volume 3, No.2, 2014
  • Volume 3, No3
    Volume 3, No.3, 2014
  • Volume 3, No4
    Volume 3, No.4, 2014
  • Volume 4, No1
    Volume 4, No.1, 2015
  • Volume 4, No2
    Volume 4, No.2, 2015
  • Volume 4, No3
    Volume 4, No.3, 2015
  • Volume 4, No4
    Volume 4, No.4, 2015
  • Volume 5, No1
    Volume 5, No.1, 2016
  • image 01
  • image 02
  • Login|Register
  • Chem Sci Trans., 2015, 4(4),  pp 1163-1175  

    DOI:10.7598/cst2015.1125

    Research Article

    A Theoretical Investigation of Potential High Energy Density Compounds of Keto RDX Derivatives with -NO2 and -F Groups

  • RANGASWAMY MURUGESAN1* and C THEIVARASU2
  • 1Director General of Quality Assurance, Min of Defence, CQAFE, Pune-411027, India
    2PSG College of Technology, Coimbatore, Tamilnadu-641004. India
  • Abstract

    The detailed analysis of quantum chemical study that was performed using several computational methods, including B3LYP/6-31G(d,p) theoretical level, for series of explosive compounds designed based on the Keto-RDX (A) structure is discussed. The heat of formation (HOFs) of the keto RDX compounds were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the keto RDX derivatives have high positive HOF values, high detonation properties and meet the basic stability requirement. Additionally, a feasible synthetic route of the high energy density compound (HEDC) is also proposed via retrosynthetic analysis.

    Keywords

    Keto RDX, DFT, Heats of formation, Detonation properties, Bond dissociation energy

    This article has been viwed 1006 times

      

    Citations for this article 0

      

    No Citations