Composites Of Zinc And cis-dinitroglycoluril Isomers – A DFT Treatment

Lemi Türker

Middle East Technical University, Department of Chemistry, Üniversiteler, Eskişehir Yolu No:1, 06800, Çankaya/Ankara, (TURKEY)

PAGE NO: 7-13

ABSTRACT – DOI : https://dx.doi.org/10.47204/EMSR.1.1.2020.007-013

An insensitive explosive, cis-1,4-Dinitroglycoluril also known as DINGU, is considered to investigate the compatibility of it and its nitramine isomers with zinc in 1:1 composites. The model composites of them have been subjected to density functional treatment at the level of B3LYP/6-31++G(d,p). Within the restrictions of the theory and the level of calculations performed, it has been found that two of the model composites considered are unstable and undergo N-NO₂ bond rupture. Only the third one, in which N-NO₂ bonds exist in different rings but nearby of each other is stable. Some physical and molecular orbital properties of the systems are obtained and discussed.