A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules

Quantum chemical studies on the structur

Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules

✍ P. Ravi; G.M. Gore; Surya P. Tewari; A. K. Sikder 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB

## Abstract In this study, we explore the possibility that fused polynitrodiazoles act as high energy density materials. Density functional theory calculations at the B3LYP/aug‐cc‐pVDZ level were performed to predict the structure, energy of explosion (≈1.68 kcal g^−1^), density (≈1.98 g cm^−3^), d