Theoretical prediction of condensed phase heat of formation of nitramines, nitrate esters, nitroaliphatics and related energetic compounds.
An empirical approach is presented for calculation heats of formation of nitramines, nitrate esters, nitroaliphatics and related energetic compounds which contain at least one of the functional groups including N-NO(2), C-ONO(2) or nonaromatic C-NO(2). This approach is based on elemental composition and various structural and functional group parameters of C(a)H(b)N(c)O(d) energetic compounds. Heat of formation for 78 nitrocompounds including nitramines, nitrate esters, nitroaliphatics and the data obtained is compared with experimental data. Root mean square (rms) of deviation for 19 well known of mentioned energetic compounds are also compared with complex quantum mechanical computations which show 23.8 and 21.3 kJ/mol for new and quantum mechanical methods, respectively. Predicted condensed phase heats of formation for remainder 59 energetic molecules with complex molecular structures have a rms deviation from experiment of 42.3 kJ/mol.
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, P.O. Box 83145/115, Islamic Republic of Iran. mhkir@yahoo.com
D000814:Aniline Compounds / Q000737:chemistry*; D008962:Models, Theoretical; D009574:Nitro Compounds / Q000737:chemistry*; D009578:Nitrobenzenes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D000814:Aniline Compounds; D009574:Nitro Compounds; D009578:Nitrobenzenes; C015384:nitramine