Power of sulfur-Chemistry, properties, laser ignition and theoretical studies of energetic perchlorate-free 1,3,4-thiadiazole nitramines

Das, Jagadish; Shem-Tov, Daniel; Zhang, Shijie; Gao, Cong-Zhang; Zhang, Lei; Yao, Chuang; Flaxer, Eli; Stierstorfer, Jörg; Wurzenberger, Maximilian; Rahinov, Igor und Gozin, Michael (2022): Power of sulfur-Chemistry, properties, laser ignition and theoretical studies of energetic perchlorate-free 1,3,4-thiadiazole nitramines. In: Chemical Engineering Journal, Bd. 443, 136246

Abstract

The chemistry of lead-, azide- and perchlorate-free photosensitive energetic materials suitable for laser-ignition systems is an emerging field of research with a broad range of applications. To develop less toxic materials that would be sufficiently thermostable, safe, and sensitive enough to be ignited by low-power laser, is a formidable challenge. In this work, we designed, prepared, and studied properties of new sulfur-containing energetic molecules (SEMols), based on novel N-(1,3,4-thiadiazol-2-yl)nitramide explosophore. Newly synthesized energetic compounds N-(5-nitro-1,3,4-thiadiazol-2(3H)-ylidene)-nitramide (L1) and N5,N5 '-dinitro-[2,2 '-bi(1,3,4-thiadiazole)]-5,5 '(4H,4 ' H)-diimine (L4) were found to be more thermostable than their sulfur-free 1,3,4-oxadiazole analogues. In small-scale detonation experiments, L1, L4, and C7 showed better brisance than TNT. Perchlorate-free complex C7 was found to have low-power laser igniting properties, showing an ignition delay time of 11 ms and threshold ignition energy of 12.0 mJ (at 915 nm irradiation). Extensive crystal-level (328-atom super-cell) ab-initio molecular dynamics and TD-DFT calculations were performed to study the laser ignition mechanism of C7. Based on our hypothesis, this photo-thermal ignition is taking place via sequential multiphoton absorption, with energy transfer to vibrational motions in this molecule. We suggest that SEMols, such as C7, can open a new platform for the development of novel energetic materials that have a potential for integration into laser-based safe energetic components in civil, aerospace, and defense applications.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 1385-8947
• Sprache: Englisch