- Tytuł:
- Characterization of C-NO2 Bonds in Nitroaromatic Compounds: A Bond Disproportionation Approach
- Autorzy:
-
Pexa, M.
Friedl, Z. - Powiązania:
- https://bibliotekanauki.pl/articles/358691.pdf
- Data publikacji:
- 2010
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Tematy:
-
bond dissociation energy
bond disproportionation energy
nitro benzenes
nitro toluenes
detonation velocity - Opis:
- 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).
- Źródło:
-
Central European Journal of Energetic Materials; 2010, 7, 2; 131-144
1733-7178 - Pojawia się w:
- Central European Journal of Energetic Materials
- Dostawca treści:
- Biblioteka Nauki
Artykuł