Modular Assembly Drives Synthesis of High-Energy Linked/Fused Molecules

Abstract

In this study, we propose a “modular assembly” strategy to synthesize a series of new trinitromethyl high-energy molecules. For a typical molecule 1, this approach reduces the number of synthetic steps from 7 to 2 and improves the yield from 1.0% to 48.3%, representing a more than 48-fold increase compared to the traditional “skeleton first, group later” method. All synthesized molecules exhibit exceptional energetic performance, with molecule 1 demonstrating a density of 1.913 g cm^–3, a detonation velocity of 9151 m s^–1, and a thermal decomposition temperature of 177 °C, marking it as highly promising among trinitromethyl high-energy molecules.