Theoretical Calculations about the Nitro-Substituted Derivatives of Indole as Potential High-Energy-Density Compounds was written by Li, Butong;Li, Lulin;Zhu, Junjie. And the article was included in Polycyclic Aromatic Compounds in 2022.Computed Properties of C8H6N2O2 This article mentions the following:
Nitro-substituted derivatives of indole were designed by substituting the hydrogen atoms of indole one by one. To explore the thermal stability, the heats of formation were calculated by using the isodesmic reaction and pos. values are confirmed for all of them, which indicated their energetic nature. To explore the kinetic stability, the bond dissociation energies are calculated accompanied by the bond orders, and enough kinetic stability is evaluated. To detect the potential application as high-energy-d. compounds, the detonation velocity (D), the detonation pressure (P), the explosive heats (Q), and the mol. d. (ρ) is calculated further according to the famous Kamlet-Jacobs equation. Based on our calculation, hex-substituted indole has excellent detonation characters (D = 8.80 km/s, P = 35.88 GPa) and can be regarded as high-energy-d. compounds for further research. In the experiment, the researchers used many compounds, for example, 6-Nitro-1H-indole (cas: 4769-96-4Computed Properties of C8H6N2O2).
6-Nitro-1H-indole (cas: 4769-96-4) belongs to indole derivatives. Indole exists overwhelmingly in the 1H-indole form as do other simple indoles. In addition to indole, the strain-release chemistry worked for numerous substrates including amines, alcohols, thiols, carboxylic acids, imidazoles, and pyrazoles.Computed Properties of C8H6N2O2
Referemce:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles