Quantum chemical studies on EGDN and its monovalent ions

Türker, Burhan Lemi
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.


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.
Quantum chemical studies on -/+ 1 charged forms of nitroglycerine
Türker, Burhan Lemi (Elsevier BV, 2004-07-05)
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 ca...
Quantum chemical investigation of thalidomide molecule
Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14)
The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Peripherally B and N substituted cyclacenes
Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-10-25)
AM1 (RHF) type semiempirical quantum chemical calculations have been applied to cyclacenes whose fusion points and peri positions of one of their peripheral circuits are substituted with nitrogen and boron, respectively. The structures have been found to be stable but endothermic (except for R = 8 and 9) in nature. The nitrogen and boron (the fusion points peri positions, respectively,) substitution have been found to have stabilizing effect on the parent unsubstituted cyclacenes. Some geometrical and physi...
AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60
Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-24)
Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported.
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.