A DFT study on nitrotriazines

Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1<i>H</i>- 1,2,4-triazol-3-amine

“…We would like to remind that the detonation velocity is calculated applying the regressed equations received on the basis of the quantum mechanical calculations [17]. Hence, it is not evident how precisely the above equations describe the molecules under investigation despite the fact that the Equation (1) …”

A Theoretical investigation of a potential high energy density compound 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo[3.1.1.1(2,4)]octane

“…Owing to the difficulties in the synthesis of the molecules under consideration, computer tests become an effective way to design high energy density compounds theoretically. [21][22][23][24] The optimization of molecules with high energy and density is the primary step for searching for and synthesizing HEDCs. To date, there is scant information available on TTTO (Figure 1).…”

Theoretical Analysis on Molecular Magnetic Properties of N-Confused Porphyrins and Its Derivatives

“…H NMR chemical shifts as well as magnetic susceptibility anisotropies are the most widely used general criteria for characterizing the aromaticity and antiaromaticity of compounds. Subsequently, nucleus independent chemical shift (NICS) is, being proposed by Schleyer et al 6 as a simple and efficient aromaticity criterion, still used in both organic [7][8][9] and inorganic compounds. 10 Respective positive, negative and zero values of NICS denote antiaromaticity, aromaticity and nonaromaticity.…”