Quantum chemical studies on -/+ 1 charged forms of nitroglycerine

Date

2004-07-05

Author

Türker, Burhan Lemi

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Semiempirical quantum chemical calculations at the level of AMI (UHF) method are performed on the neutral as well as 4: 1 charged systems originated from nitroglycerine. The geometry optimized systems standing for 4: 1 charged forms fragmented. All the neutral and charged systems are found to be stable and exothermic with the exception of cationic system which is endothermic in nature. The fragmentation occurs by the cleavage of ester O-N bond of the terminal ester group in the charged forms while in the cationic form also the rapture of C-C bond occurs.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62352

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.04.035

Collections

Department of Chemistry, Article

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Quantum chemical treatment of nitroguanidine and its mono ionic forms

Türker, Burhan Lemi (Elsevier BV, 2004-07-26)

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.

Citation Formats

B. L. Türker, “Quantum chemical studies on -/+ 1 charged forms of nitroglycerine,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 41–46, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62352.