title: Predicting activation energy of thermolysis of polynitro arenes through molecular structure.
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.
authors.affiliation: Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
authors.forename: Mohammad Hossein
authors.initials: MH
authors.lastname: Keshavarz
authors.forename: Hamid Reza
authors.initials: HR
authors.lastname: Pouretedal
authors.forename: Arash
authors.initials: A
authors.lastname: Shokrolahi
authors.forename: Abbas
authors.initials: A
authors.lastname: Zali
authors.forename: Abolfazl
authors.initials: A
authors.lastname: Semnani
mesh_terms: D000465:Algorithms; D005544:Forecasting; D006358:Hot Temperature; D013816:Thermodynamics; D014301:Trinitrobenzenes / Q000737:chemistry*
chemical_list: D014301:Trinitrobenzenes