On the Possibility of Endohedrally Helium-doped TEX - A DFT Treatment

Türker, Burhan Lemi
TEX is a caged, nitramine type explosive material. To envisage the response of its bonds against stretching, an inert atom, helium, is doped into interior cavity of TEX molecule. Density functional theory at the level of B3LYP/6-31++G(d,p) was employed to investigate some physicochemical and quantum chemical properties of the helium-doped TEX (He@TEX) and compared with TEX and TEX+He composite systems. The result of helium doping caused swelling of TEX cage but no bond rupture occurred. The doped helium atom acquired positive charge.


On the Possibility of Autoxidation of TEX - A DFT Study
Türker, Burhan Lemi; Varis, Serhat (2015-02-01)
TEX is an explosive with interesting isowurtzitane cage structure. It exhibits successful explosion performance and good sensitivity. Herein, the tendency of TEX to form hydroperoxide structure under storage conditions was examined by density functional treatment. Additionally the possible decomposition products of the hydroperoxides were investigated. Moreover, the detonation performance values for TEX itself and two isomeric hydroperoxide derivatives were calculated. Detonation products and explosive powe...
A DFT Study on Estrone - TNT Interaction
Türker, Burhan Lemi; Bayar, Caglar Celik (Wiley, 2013-08-01)
Trinitrotoluene, known as TNT, is a widely used powerful explosive. It is a poisonous material, which injures almost all cells, especially those of liver, bone marrow, and kidney. Estrone is a sex hormone having an electron rich aromatic (phenolic) ring that is capable of forming a pi complex with molecules containing an electron deficient pi system. This study has focused on investigating the tendency of the complex formation of TNT with estrone. It has been thought that the formation of estrone-TNT pi com...
Na12Ge17: A compound with the zintl anions [Ge-4](4-) and [Ge-9](4-) - Synthesis, crystal structure, and Raman spectrum
CARRILLO-CABRERA, W; GIL, RC; SOMER, M; Persil Çetinkol, Özgül; VON SCHNERING, HG (Wiley, 2003-04-01)
Na12Ge17 is prepared from the elements at 1025 K in sealed niobium ampoules. The crystal structure reinvestigation reveals a doubling of the unit cell (space group:P2(1)/c; a = 22.117(3) Angstrom, b = 12.803(3) Angstrom, c = 41.557(6) Angstrom, beta = 91.31(2)degrees, Z = 16; Pearson code: mP464), furthermore, weak superstructure reflections indicate an even larger C-centred monoclinic cell. The characteristic structural units are the isolated cluster anions [Ge-9](4-) and [Ge-4](4-) in ratio 1:2, respectiv...
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 DFT Study on Benzotrifuroxan and its Isomers
Türker, Burhan Lemi (Informa UK Limited, 2010-01-01)
Benzotrifuroxan is a powerful, hydrogen-free explosive material. It also has an interesting chemistry. Through ring opening and reclosure mechanisms, various isomers are likely to form. In the present study, within the density functional theory (B3LYP/6-31G(d)), isomeric benzotrifuroxans, dinitrosobenzodifuroxans, and tetranitrosobenzomonofuroxans as well as hexanitrosobenzene have been investigated. Also, the monoionic forms of some of these have been considered.
Citation Formats
B. L. Türker, “On the Possibility of Endohedrally Helium-doped TEX - A DFT Treatment,” ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, pp. 1096–1102, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57275.