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Approaches to 1,4-Disubstituted Cubane Derivatives as Energetic Materials: Design, Theoretical Studies and Synthesis. 2022

Sohan Lal, and Argha Bhattacharjee, and Arindrajit Chowdhury, and Neeraj Kumbhakarna, and Irishi N N Namboothiri
Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, 400076, India.

Novel 1,4-disubstituted cubane derivatives have been designed and selected ones have been successfully synthesized and characterized by various analytical and spectroscopic techniques, including single-crystal X-ray analysis. A detailed computational study at B3LYP/6-311++G(d,p) level of theory revealed that all newly designed 1,4-disubstituted cubane derivatives possess higher densities, higher density-specific impulse and superior ballistic properties when compared to conventional fuels, for example, RP-1. These compounds also exhibit acceptable kinetic and thermodynamic stabilities which were evaluated in terms of their HOMO-LUMO energy gap and bond dissociation energies, respectively, and are superior to TEX and many other compounds containing explosophoric groups. These results provide novel insights into the possible application of cubane-based energetic materials.

UI MeSH Term Description Entries
D008962 Models, Theoretical Theoretical representations that simulate the behavior or activity of systems, processes, or phenomena. They include the use of mathematical equations, computers, and other electronic equipment. Experimental Model,Experimental Models,Mathematical Model,Model, Experimental,Models (Theoretical),Models, Experimental,Models, Theoretic,Theoretical Study,Mathematical Models,Model (Theoretical),Model, Mathematical,Model, Theoretical,Models, Mathematical,Studies, Theoretical,Study, Theoretical,Theoretical Model,Theoretical Models,Theoretical Studies
D013816 Thermodynamics A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed) Thermodynamic
D053834 Explosive Agents Substances that are energetically unstable and can produce a sudden expansion of the material, called an explosion, which is accompanied by heat, pressure and noise. Other things which have been described as explosive that are not included here are explosive action of laser heating, human performance, sudden epidemiological outbreaks, or fast cell growth. Explosive,Explosives,Agents, Explosive

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