Contemplation on the Protonation of TEX

Türker, Burhan Lemi
The possibility of acid catalyzed decomposition of TEX, a well known explosive, is considered by investigating the stability of cations formed by protonation at different sites in the molecule. For this purpose, density functional theory has been employed at the B3LYP/6-31++G(d,p) and B3LYP/6-31G(d,p) levels. Various simple cations, as well as hydrogen-bridged cations of TEX and carbocations formed from protonated TEX, are considered which may undergo further acid catalyzed cleavage routes of the molecule.


Epoxidation of Propylene on a [Ag14O9] Cluster Representing Ag2O (001) Surface: A Density Functional Theory Study
Fellah, Mehmet Ferdi; Önal, Işık (2012-01-01)
Density functional theory calculations were employed to study partial oxidation of propylene on a [Ag14O9] cluster representing Ag2O (001) surface for which positive effect for ethylene oxide formation has been reported in our earlier work at the same level of theory (Fellah et al., Catal Lett 141: 762, 2011). Propylene oxide (PO), propanal, acetone and G-allyl radical formation reaction mechanisms were investigated. P-allyl formation path and two propylene adsorption paths resulting in PO formation are com...
Contemplation on the heats of combustion of isomeric hydrocarbons
Türker, Burhan Lemi (Elsevier BV, 2004-07-05)
Within the Huckel molecular orbital theory, the heats of combustion of isomeric hydrocarbons are related to some topological factors. The standard heats of combustion values of alternant hydrocarbons, expressed as kcal/g, seem to be related to a(4) coefficient of their secular polynomials.
Contemplation on Some Prismatic Polynitrogen Structures - A DFT Treatment
Türker, Burhan Lemi (Wiley, 2019-10-14)
Polynitrogen compounds, are rare molecules having only nitrogen atoms. In recent years, they have been considered as promising candidates of clean (green) high energy density materials. They possess high energy content and their sole decomposition product is N-2. Presently some prismatic polynitrogen structures (N-6 - N-14) are considered within the limitations of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ. The calculations reveal that they are all highly endothermic bu...
A density functional theory study of partial oxidation of propylene on Cu2O(001) and CuO(001) surfaces
Duzenli, Derya; Atmaca, Deniz Onay; Gezer, Miray Gulbiter; Önal, Işık (2015-11-15)
This work theoretically investigates propylene epoxidation reaction on Cu2O(001) and CuO(001) surfaces using periodical DFT method to determine the active copper species within the reaction mechanism. The transition states and energy profiles are calculated for the formation of surface intermediates such as oxametallopropylene (OMP) over Cu2O(0 0 1) and oxygen bridging (OB) over CuO(0 0 1) and allylic H-stripping reaction (AHS) over both surfaces as well as for formation of products. Propylene oxide (PO) an...
A DFT study on the [VO](1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2O
FELLAH, MEHMET FERDİ; Önal, Işık (2013-01-01)
The mechanism of direct oxidation of methanol to formaldehyde by N2O has been theoretically investigated by means of density functional theory over an extra framework species in ZSM-5 zeolite represented by a [(SiH3)(4)AlO4](1) [V-O](1+) cluster model. The catalytic reactivity of these species is compared with that of mononuclear (Fe-O)(1+) sites in ZSM-5 investigated in our earlier work at the same level of theory (J. Catal. 2011, 282, 191). The [V-O](1+) site in ZSM-5 zeolite shows an enhanced catalytic a...
Citation Formats
B. L. Türker, “Contemplation on the Protonation of TEX,” CENTRAL EUROPEAN JOURNAL OF ENERGETIC MATERIALS, pp. 307–319, 2014, Accessed: 00, 2020. [Online]. Available: