MOLECULE DESIGN AND PROPERTIES OF CYCLIC ENERGETIC MATERIALS BASED ON NITROGUANIDINE AND 1,1-DIAMINO-2,2-DINITROETHENE
AUTOR(ES)
Menghui, Xiao
FONTE
Quím. Nova
DATA DE PUBLICAÇÃO
2019-02
RESUMO
A series of cyclic energetic derivatives based on nitroguanidine and 1,1-diamino-2,2-dinitroethene were theoretically designed. The spatial structures, infrared spectrometry, heats of formation, electronic structures, detonation properties, and thermal stabilities of these designed compounds were fully investigated by density functional theory. It is found that all the designed compounds have moderate stabilities (bond dissociation energies range from 11.3 to 99.0 kJ mol-1), high crystal densities (from 1.9589 to 2.00188 g cm-3), high positive heats of formation (from 649.6 to 1060.8 kJ mol-1) and high positive heats of detonation (from 1074.77 to 1332.06 cal g-1) which lead to the excellent detonation properties (detonation velocities range from 8.71 to 9.05 km s-1 while detonation pressures range from 35.47 to 38.55 GPa). Electronic structures such as electrostatic potentials on the surface, electronic densities, highest occupied molecular orbitals, lowest unoccupied molecular orbitals and their energy gaps were also simulated to give a better understanding of chemical and physical properties of these compounds. All the data may shine lights on the explosive searching and synthesis.
Documentos Relacionados
- Synthesis and Properties of Two Energetic Salts Based on 1-Amino-2-nitroguanidine
- Molecular Electronic Topology and Fragmentation Onset via Charge Partition Methods and Nuclear Fukui Functions: 1,1-Diamino-2,2-dinitroethylene
- Intellectual performance profi le of a sample of children and adolescents from Brazil with 22q11.2 Deletion Syndrome (22q11.2DS) based on the Wechsler Scale
- Effect of Diquat (1,1′-Ethylene-2,2′-Dipyridylium Dibromide) on the Photosynthetic Growth of Rhodospirillum rubrum
- Antiviral and Interferon-Inducing Properties of 1,5-Diamino Anthraquinones