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

Journal of Hazardous Materials
Lemi Türker, Taner Atalar

Abstract

cis-1,4-Dinitroglycoluril (1,4-dinitrotetrahydroimidazo[4,5-d]imidazole-2,5-(1H,3H)-dione, C(4)H(4)N(6)O(6), 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 B3LYP/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-NO(2)) and the calculated bond lengths, cis-DINGU was found to be a more stable molecule than the trans-isomer.

References

Sep 1, 1990·British Journal of Clinical Pharmacology·C J Bulpitt, A E Fletcher
Sep 15, 1988·Physical Review A: General Physics·A D Becke
May 30, 2001·Journal of Hazardous Materials·A K SikderH Singh
Mar 9, 2005·Journal of Hazardous Materials·V H KhireE M Kurian

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Citations

Jun 21, 2008·Journal of Hazardous Materials·Lemi Türker, Taner Atalar
Jun 24, 2008·Journal of Hazardous Materials·Vito Librando, Andrea Alparone
Dec 21, 2007·Journal of Hazardous Materials·Vito Librando, Andrea Alparone

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