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Quantum chemical studies on -/+ 1 charged forms of nitroglycerine
Date
2004-07-05
Author
Türker, Burhan Lemi
Metadata
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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