A DFT Study on Estrone - TNT Interaction

Date

2013-08-01

Author

Türker, Burhan Lemi
Bayar, Caglar Celik

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

144
views

0
downloads

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 complex might take place in a human body exposed to acute or prolong period of this hazardous chemical and consequently estrone activities might be impaired. The complex formation reaction was investigated mainly using DFT method with B3LYP/6-31G(d, p) basis set in gas phase. The existence of pi interaction between estrone and TNT was demonstrated by computational spectroscopic analyses (UV/Vis, IR, and H-1 NMR techniques). The frontier molecular orbital (HOMO and LUMO) analyses have shown that the considered pi complex is very resistant to oxidation with respect to its components, estrone and TNT.

Subject Keywords

Inorganic Chemistry

URI

https://hdl.handle.net/11511/56439

Journal

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

DOI

https://doi.org/10.1002/zaac.201300239

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

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.
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...
On the Possibility of Endohedrally Helium-doped TEX - A DFT Treatment Türker, Burhan Lemi (Wiley, 2018-10-02) 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 ato...
Synthesis and characterization of hydrogenphophate-stabilized nizkel(0) nanoclusters as catalyst for the hydrolysis of sodium borohydride Metin, Önder; Özkar, Saim; Department of Chemistry (2006) The development of new storage materials will facilitate the use of hydrogen as a major energy carrier in near future. In hydrogen economy, chemical hydrides such as NaBH4, KBH4, LiH, NaH have been tested as hydrogen storage materials for supplying hydrogen at ambient temperature. Among these chemical hydrides, sodium borohydride seems to be an ideal hydrogen storage material because it is stable under ordinary conditions and liberates hydrogen gas in a safe and controllable way in aqueous solutions. Howeve...
Synthesis and characterization of ruthenium(0) metal nanoparticles as catalyst in the hydrolysis of sodium borohydride Zahmakıran, Mehmet; Özkar, Saim; Department of Chemistry (2005) Sodium borohydride is stable in alkaline solution, however, it hydrolyses and generates hydrogen gas in the presence of suitable catalyst. By this way hydrogen can be generated safely for the fuel cells. All of the catalyst having been used in the hydrolysis of sodium borohydride, with one exception, are heterogeneous. The limited surface area of the heterogeneous and therefore, have limited activity because of the surface area. Thus, the use of metal nanoclusters as catalyst with large surface area is expe...

Citation Formats

B. L. Türker and C. C. Bayar, “A DFT Study on Estrone - TNT Interaction,” ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, pp. 1871–1875, 2013, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56439.