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1 Central European Journal of Energetic Materials

1 2010

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Characterization of C-NO2 Bonds in Nitroaromatic Compounds: A Bond Disproportionation Approach

Pexa M., Friedl Z.

Central European Journal of Energetic Materials

2010

Vol. 7, nr 2

131-144

Homolytic dissociation of C-NO2 bond represents the primary fssion process of nitroaromatic compounds under thermal, impact, shock and electric spark initiation stimuli. Homolytic bond dissociation energies BDE(C-NO2) describe the C-NO2 bond fssion. Theoretical calculations of BDEs are substantially infuenced by inadequate treatment of electron correlation. Recently the alternative method was suggested to overcome this substantial drawback – an isodesmic reaction RC-NO2 + SC-H → RC-H + SC-NO2 where SC-NO2 is standard nitroaromatic compound. This reaction is characterized by bond disproportionation energy DISP(C-NO2), which inherently cancels the electron correlation effect accompanying homolytic bond dissociation energies. The bond disproportionation energies DISP(C-NO2) and bond dissociation energies BDE(C-NO2) were evaluated for 11 nitro benzenes and 19 nitro toluenes at DFT B3LYP/6-311+G(d,p) level and correlated with their detonation velocities, D, and with charge of the most reactive nitro group, Q(NO2).