A DFT study on the structure and property of novel nitroimidazole derivatives as high energy density materials

Six novel nitroimidazole derivatives as high energy density materials were designed through modify the imidazole ring's structure with the energetic groups. Their performances were estimated by the density functional theory method, thermodynamics and empirical formulae. All calculations were finished using B3LYP method with 6-31++g (d, p) level of theory. Results show that all of six molecules exhibit good performance. Especially, M4 has excellent comprehensive performances as a potential HEDM. Its crystal density is 1.96 g cm(-3), detonation velocity is 9516 m s(-1), detonation pressure 42.2 GPa, and impact sensitivity h(50) is 13 cm. (C) 2017 Published by Elsevier B.V.