- Tytuł:
- Computational Investigation of Amine Complexes of 2,4,6-Trinitrotoluene
- Autorzy:
-
Politzer, P.
Murray, J. S.
Koppes, W. M.
Concha, M. C.
Lane, P. - Powiązania:
- https://bibliotekanauki.pl/articles/358818.pdf
- Data publikacji:
- 2009
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Tematy:
-
trinitrotoluene
amine interactions
hypergolic reactions - Opis:
- Using the B3PW91/6-31G(d) computational procedure, we fnd two types of complexes to be formed between aliphatic amines and 2,4,6-trinitrotoluene (TNT). Type 1 are noncovalent, primarily electrostatic interactions that occur in the vicinities of the NO2 groups; Type 2 are δ-adducts, at carbons 1, 3 and 5. In Type 1, the TNT framework is very little affected. In Type 2, however, the site of the complex becomes quasi-tetrahedral, with longer bonds to its neighbors in the ring; the C-NO2 bonds are shortened. The Type 1 complexes have weakly negative (attractive) interaction enthalpies. For one of them, utilizing a chargetransfer formalism, we obtained a wave length for an electronic transition to a low-lying dative excited state that is in good agreement with observed values. The Type 2 interaction enthalpies are near-zero or even positive; however all of the complexes correspond to energy minima (no imaginary frequencies). For one of the Type 2, a transition state to a nitronic acid was found, with an activation enthalpy of only 5.6 kcal/mole. This indicates a possible route for amine-induced decomposition of TNT.
- Źródło:
-
Central European Journal of Energetic Materials; 2009, 6, 2; 167-182
1733-7178 - Pojawia się w:
- Central European Journal of Energetic Materials
- Dostawca treści:
- Biblioteka Nauki
Artykuł