An ab initio study on ethylenedinitramine and its monovalent ions

Date

2005-02-14

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Environmental Engineering, Waste Management and Disposal, Pollution, Health, Toxicology and Mutagenesis, Environmental Chemistry

URI

https://hdl.handle.net/11511/62382

Journal

JOURNAL OF HAZARDOUS MATERIALS

DOI

https://doi.org/10.1016/j.jhazmat.2004.11.005

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “An ab initio study on ethylenedinitramine and its monovalent ions,” JOURNAL OF HAZARDOUS MATERIALS, pp. 67–73, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62382.