An ab initio study on ethylenedinitramine and its monovalent ions.
J Hazard Mater
; 118(1-3): 67-73, 2005 Feb 14.
Article
en En
| MEDLINE
| ID: mdl-15721529
An explosive material, ethylenedinitramine (EDNA), its mono and di aci forms, as well as its monovalent cation and anion forms have been considered for 6-31G (UHF) type ab initio quantum chemical treatment in order to investigate the stability of EDNA in the neutral form and when charges develop on it exposed to electrical fields during the storage, handling or explosion process. The calculations indicate stable species. The aci forms are less stable than EDNA itself and the anion form is more stable than the neutral and cation forms. Although, the charge development is accompanied by some elongation or contraction of bonds and deviation of bond angles also as compared to the neutral state, no bond rapture occurs.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Compuestos Aza
/
Butanos
/
Explosiones
Tipo de estudio:
Etiology_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Hazard Mater
Asunto de la revista:
SAUDE AMBIENTAL
Año:
2005
Tipo del documento:
Article
País de afiliación:
Turquía
Pais de publicación:
Países Bajos