Quantum chemical studies on EGDN and its monovalent ions

Date

2005-03-17

Author

Türker, Burhan Lemi

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An explosive material, ethylene glycol dinitrate (EGDN) and its mono ionic forms have been subjected to semiempirical AM1 (UHF) and ab initio 6-31G (UHF) type quantum chemical analyses. The AM1 treatment reveals that the neutral and anionic forms are exothermic whereas the cation is endothermic. All of the systems are found to be stable (by AM1 and 6-31G methods) but the calculations indicate that plus and minus charge developments in AM1 treatment and minus charge development in 6-31G treatment cause drastic geometrical changes in the molecular structures resulting in bond elongation, possibly bond cleavage in esteric N-O bond.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62326

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.09.033

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Quantum chemical studies on EGDN and its monovalent ions,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 9–14, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62326.