Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5‐H‐Imidazo‐[4,5‐c]‐Pyridazine and 1,2,4‐Triazolo‐[4,3‐a]‐Pyrazine Scaffolds
Luciana Amorim da Silva, Nathália Magalhães Paixão Rosa, Danillo Fernando Vianna Cantini, Aline Cardoso Anastácio · 2026
Read Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5‐H‐Imidazo‐[4,5‐c]‐Pyridazine and 1,2,4‐Triazolo‐[4,3‐a]‐Pyrazine Scaffolds by Luciana Amorim da Silva, Nathália Magalhães Paixão Rosa, Danillo Fernando Vianna Cantini, Aline Cardoso Anastácio (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13542628.txt.
Description
Explosives designed on a computer can be screened for power and safety before anyone risks a synthesis, and Luciana Amorim da Silva and three co-authors designed 88 candidates in a 2026 paper. Two ring scaffolds anchor the set, decorated with four kinds of explosive groups in varied counts and positions.
Quantum chemical calculations ranked the family. Nitramino versions were the most stable by the energy-gap measure; heat of formation peaked for the azide group. Most derivatives of one scaffold beat the density of RDX, the military standard, and all beat TNT, with eighteen out-predicting RDX on detonation measures. Bond-order analysis found each compound's trigger bond, the link likeliest to break first, and the multiply substituted nitramines proved less impact-sensitive than RDX itself. The authors present the shortlist as synthesis targets with the safety arithmetic already done.
Catalog record
| CREATOR | Luciana Amorim da Silva, Nathália Magalhães Paixão Rosa, Danillo Fernando Vianna Cantini, Aline Cardoso Anastácio |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 80 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |