Theoretical study of a series of 4,4′-azo-1H-1,2,4-triazol-5-one based nitrogen-rich salts as potential energetic compounds

Abstract

a Density function theory has been employed to systemically study 4,4 0 -azo-1H-1,2,4-triazol-5-one (ZTO) and its six nitrogen-rich salts at two different calculated levels (B3LYP/6-31G(d,p) and B3PW91/6-31G(d,p)). Their optimized geometries, electronic structures and molecular electrostatic potentials were further studied. Based on the two computed methods, the results of the optimized geometries show that the calculated structure of each compound adopted at the two different levels are rather similar except salt 7 with some differences. The values of the energy gaps indicate that compound 3 has the highest reactivity among salts 2-7. The crystal densities were corrected using the Politzer approach based on these two optimized levels. The density values with slight deviation indicate that the two calculated levels are applicable and the results are convincible. Based on the isodesmic reactions and Born-Haber energy cycle, the solid-phase heats of formation (HOFs) were predicted. Detonation parameters were evaluated using the Kamlet-Jacobs equations on the foundations of the calculated densities and HOFs. The results manifest that salt 2 exhibits the best detonation performance due to its highest density (1.819 g cm ), followed by salt 6. Moreover, impact sensitivities of compounds 1-7 were assessed using the calculated Q values to correlate with h 50 . Combining the detonation performance with safety, 1-7 exhibit good comprehensive properties and might be screened as a composition of modern nitrogen-rich energetic compounds.

Single-Crystal Diffraction, Raman Spectroscopy, and Density Functional Theory of DTO [N-(1,7-Dinitro-1,2,6,7-tetrahydro-[1,3,5]triazino[1,2-c][1,3,5]oxadiazin-8(4H)-ylidene)nitramide]

“…Small energy gaps facilitate the transfer of electrons to higher energy states compared to large gaps, thus increasing the reactivity potential of the energetic material. However, we note some studies reported in the literature reveal a good correlation between energy gaps and sensitivity for a family of energetic molecules, while others reveal energy gaps generally are not a reliable indicator of sensitivity. − Thus, our assertion requires additional modeling and experimental verification. We present additional modeling results below, and sensitivity experiments are planned.…”

Identification of Helicobacter pylori‐carcinogenic TNF‐alpha‐inducing protein inhibitors via daidzein derivatives through computational approaches

“…First, we collected the chemical structures of daidzein derivatives from the PubChem database in SDF format (Figure 2). 21 The structure of each ligand was optimized at the B3LYP/6‐31G(d,p) level using density functional theory (DFT) in Gaussian 09 22 . After optimization, we calculated the electronic properties such as energy gap, hardness, softness and the energies of the frontier orbitals—the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO).…”

“… 21 The structure of each ligand was optimized at the B3LYP/6‐31G(d,p) level using density functional theory (DFT) in Gaussian 09. 22 After optimization, we calculated the electronic properties such as energy gap, hardness, softness and the energies of the frontier orbitals—the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). These properties provide about the chemical reactivity properties of the compounds.…”

Novel computational and drug design strategies for inhibition of human papillomavirus-associated cervical cancer and DNA polymerase theta receptor by Apigenin derivatives

“…Density functional theory was used to conduct a quantum mechanical calculation on the top twelve compounds (hits) from the virtual screening. The Gaussian 09W program was used for the calculations by optimizing the compounds' geometries at DFT/B3LYP/6-31G (d’p’) levels 58 , 59 . The compounds were analyzed to determine their electron acceptor and electron donor properties by calculating the frontier orbital energies, including the highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO), as well as the energy gap and molecular electrostatic potential.…”