Quantum chemical treatment of nitroguanidine and its mono ionic forms

Date

2004-07-26

Author

Türker, Burhan Lemi

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Nitroguanidine and its mono ionic forms have been subjected to AM1 (UHF) type semiempirical as well as 6-31G** (UHF) type ab initio molecular orbital calculations. The stability order has been found to be anion > neutral > cation. The calculations have revealed that contrary to some other explosive chemicals, the charge development are accompanied by only moderate changes in bond lengths and bond angles in the case of nitroguanidine.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62396

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.04.066

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Quantum chemical treatment of nitroguanidine and its mono ionic forms,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 177–181, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62396.