Open AccessInteraction of cis-1,4-Dinitroglycoluril and its Isomers with Magnesium-A DFT Treatment
Author(s) -
Lemi Türker
Publication year - 2020
Publication title -
earthline journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2581-9003
DOI - 10.34198/ejcs.4120.114
Subject(s) - magnesium , explosive material , elongation , density functional theory , compatibility (geochemistry) , materials science , atom (system on chip) , computational chemistry , chemistry , composite material , ultimate tensile strength , metallurgy , organic chemistry , computer science , embedded system
cis-1,4-Dinitroglycoluril, known as DINGU, is an insensitive explosive. To investigate the compatibility of it and its nitramine isomers with magnesium, some 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 most of the composites considered are unstable and undergo N-NO2 bond rupture. Moreover, it has been in one case found that the elongation of nitramine bond is dictated by the way of approach of the Mg atom to the organic component. Some physical and molecular orbital properties of the systems are obtained and discussed.