Predicting activation energy of thermolysis of polynitro arenes through molecular structure

Journal of Hazardous Materials
Mohammad Hossein KeshavarzAbolfazl Semnani

Abstract

The paper presents a new method for activation energy or the Arrhenius parameter E(a) of the thermolysis in the condensed state for different polynitro arenes as an important class of energetic molecules. The methodology assumes that E(a) of a polynitro arene with general formula C(a)H(b)N(c)O(d) can be expressed as a function of optimized elemental composition as well as the contribution of specific molecular structural parameters. The new method can predict E(a) of the thermolysis under conditions of Soviet Manometric Method (SMM), which can be related to the other convenient methods. The new correlation has the root mean square (rms) and the average deviations of 13.79 and 11.94kJ/mol, respectively, for 20 polynitro arenes with different molecular structures. The proposed new method can also be used to predict E(a) of three polynitro arenes, i.e. 2,2',2'',4,4',4'',6,6',6''-nonanitro-1,1':3',1''-terphenyl (NONA), 3,3'-diamino-2,2',4,4',6,6'-hexanitro-1,1'-biphenyl-3,3'-diamine (DIPAM) and N,N-bis(2,4-dinitrophenyl)-2,4,6-trinitroaniline (NTFA), which have complex molecular structures.

References

May 30, 2001·Journal of Hazardous Materials·A K SikderH Singh
Jun 18, 2005·Journal of Hazardous Materials·Mohammad Hossein Keshavarz, Hamid Reza Pouretedal
Jun 17, 2006·Journal of Hazardous Materials·Mohammad Hossein KeshavarzHossein Sadeghi
Sep 8, 2006·Journal of Hazardous Materials·Mohammad Hossein KeshavarzAbolfazl Semnani
Dec 8, 2006·Journal of Hazardous Materials·Mohammad Hossein KeshavarzAbolfazl Semnani
Dec 19, 2006·Journal of Hazardous Materials·Mohammad Hossein Keshavarz
Mar 6, 2007·Journal of Hazardous Materials·Mohammad Hossein Keshavarz

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