Interaction of TNT and Aluminum - A DFT Treatment

2015-02-01
Türker, Burhan Lemi
Within the constraints of density functional theory [UB3LYP/6-31G(d,p) and UB3LYP/6-31++G(d,p)], TNT/Al and TNT/2Al composites are investigated, considering various multiplicity states. Depending on the localization of aluminum atoms in space and multiplicity of the composite systems, the structure of TNT undergoes various degrees of perturbations. It was shown that the presence of aluminum atoms affects the bond lengths, electron population as well as the HOMO-LUMO energy gap of TNT. All these are thought to affect ballistic properties of the explosive molecule.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Suggestions

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...
Structural and Molecular Orbital Properties of Some Boroxine Derivatives-A Theoretical Study
Türker, Burhan Lemi; Gumus, Selcuk; Atalar, Taner (2009-10-20)
In the present study, firstly, the variations of the geometric parameters induced by different substituents on boroxine skeleton (symmetrically H.CH(3),Cl,F,NO(2) substituted boroxines) are investigated by Listng B3LY13/6-31G(d,p) levels of the theory. The second objective is to estimate On the molecular activity of boroxine derivatives using energetic and NICS criteria Moreover, the effects of different theoretical levels on NICS values have been investigated in a systematic approach. Lastly, a rotational ...
Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation
Ozisik, Haci; Deligoz, Engin; Sürücü, Gökhan; Ozisik, Havva Bogaz (2016-07-01)
The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The single crystal elastic constants are numerically estimated using strain-stress approach. The polycrystalline aggregate elastic parameters are calculated from the single elastic constants via the Voigt-Reuss-Hill approximations. Subsequently, the ductility and brittleness are character...
Interaction between TNT and Melatonin-DFT Treatment
Türker, Burhan Lemi; Atalar, Taner (2012-01-01)
The interaction between TNT and a biologically important molecule-melatonin-has been investigated at the level of density functional theory. The calculations showed that these molecules in vacuum conditions orient themselves almost parallel, face to face with each other. Various energies, physico-chemical, and quantum chemical properties of the system are computed. The calculated electrostatic charges, UV, and NMR spectra show the presence of a strong interaction between TNT and melatonin. However, presentl...
Novel RDX-Based Cage and Cage-Like Nitramines
Türker, Burhan Lemi; Bayar, Caglar Celik; Turhan, Hamza (Informa UK Limited, 2013-10-01)
1,3,5-Trinitroperhydro-1,3,5-triazine (RDX)-based cage and cage-like nitramines in which two RDX molecules are linked to each other via three and two carbon atoms, respectively, have been investigated computationally using density functional theory (DFT) at a B3LYP/6-31G(d,p) theoretical level. The study focused on finding out how the quantum chemical and detonation properties of RDX change if two RDX molecules come together and form these structures. Both considered nitramines exhibited higher heats of for...
Citation Formats
B. L. Türker, “Interaction of TNT and Aluminum - A DFT Treatment,” ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, pp. 408–413, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56927.