Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU

2006-09-01
Türker, Burhan Lemi
Atalar, Taner
cis-1,4-Dinitroglycoluril (1,4-dinitrotetrahydroimidazo[4,5-d]imidazole-2,5-(1H,3H)-dione, C4H4N6O6, known as DINGU in the literature) is an important explosive regarded as one of the potential ingredients for LOVA (low vulnerability ammunition) applications. However, there is no study concerning trans-DINGU, to the best of our knowledge. Thus, in the present study the structural and electronic properties of the configurational isomers of DINGU (cis- and trans-isomers) have been investigated by performing density functional theory (DFT) calculations at B3LY-P/6-31G(d,p), UB3LYP/6-31G(d,p) levels and also ab initio calculations at RHF/6-31G(d,p) and UHF/6-31G(d,p) levels. The optimized geometries, vibrational frequencies, electronic structures, and some thermodynamical values for the presently considered DINGU isomers have been obtained in their ground states. Comparing the calculated energy data (total electronic energy, heat of formation values and homolytic bond dissociation values of N-NO2) and the calculated bond lengths, cis-DINGU was found to be a more stable molecule than the trans-isomer.
JOURNAL OF HAZARDOUS MATERIALS

Suggestions

Hexamethylenetetramine Dinitrate (HDN): The Precursor for RDX Production by Bachmann Process
Turhan, Hamza; Atalar, Taner; Erdem, Nilufer; Ozden, Canpolat; Din, Bahaddin; Gul, Nebi; Yildiz, Emel; Türker, Burhan Lemi (Wiley, 2013-10-01)
Hexamethylenetetramine dinitrate (HDN) is a rather weak explosive but is used as a precursor for the synthesis of RDX, one of the most important secondary nitramine explosives. HDN has limited application because of its hygroscopic character. This paper reports on the synthesis and characterization of HDN in high yield and purity by the reaction of hexamine with nitric acid at temperatures below 15 degrees C. It was characterized by FTIR and H-1 NMR spectroscopy, Scanning Electron Microscopy (SEM) and Liqui...
Structurally modified RDX - A DFT study
Türker, Lemi; Variş, Serhat (Elsevier BV, 2017-12)
RDX is a nitramine type explosive which is widely employed in military and industrial applications. A hot topic in military area is lowering the sensitivity of explosives. Along this direction, one approach, which is still being applied, is to use coatings or additives for explosives, as in the example of i-RDX (reduced sensitivity RDX). Another attitude would be to make some slight molecular level chemical modifications in the explosive structure that cause a diminished sensitivity without substantial loss...
Contemplation on spark sensitivity of certain nitramine type explosives
Türker, Burhan Lemi (2009-09-30)
Spark sensitivity of explosives is an important subject. Presently, some correlations are sought between the spark sensitivity and certain molecular orbital characteristics of some nitramine type explosives. For that purpose certain semi-empirical and DFT calculations have been carried out. Investigations have revealed that the nitramines considered undergo decomposition in the electric field mainly via their anionic states.
Ab initio calculation of the intercalation voltage of lithium transitionmetal oxide electrodes for rechargeable batteries
Aydınol, Mehmet Kadri; Ceder, Gerbrand (1997-10-01)
A first-principle's method to predict the intercalation voltage for lithium in metal oxides is presented. Although the intercalation voltage for lithium is often related to aspects of the electronic structure, this voltage can only be accurately calculated from the lithium chemical potential in the anode and cathode. Using the pseudopotential technique the average intercalation voltage of LiMO2 cathodes is computed for M = Ti, V, Co, Ni and Cu. Although no experimental data are used as input, agreement with...
Surface functionalization of SBA-15 particles for amoxicillin delivery
Sevimli, Filiz; Yılmaz, Ayşen (2012-08-01)
The hydrothermally synthesized SBA-15 particles were surface functionalized by post-grafting synthesis method with (3-aminopropyl) triethoxy silane, mercaptopropyl trimethoxy silane and triethoxy methyl silane in order to be used as carrier materials for drug delivery. Amoxicillin was used as a model drug. The adsorption and release properties of calcined and organic-functionalized mesoporous silicas containing terminal primary amine, organothiol and methyl groups toward amoxicillin have been investigated. ...
Citation Formats
B. L. Türker and T. Atalar, “Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU,” JOURNAL OF HAZARDOUS MATERIALS, pp. 47–56, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62698.