An Experimental and Theoretical Approach Towards Highly-energetic and Metastable Molecules

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The stability of molecules is a central topic in chemistry. Our understanding of chemical transformations rests upon our understanding of the respective thermodynamic and kinetic stabilities of products relative to starting materials. These very general concepts manifest themselves in a more obvious and practical fashion in energetic materials (explosives, propellants and pyrotechnics). There, the interplay of kinetic and thermodynamic stabilities determines the performance (energy and thrust output) of a material or mixture of materials and its very existence. Molecules that are at the very edge of stability are of extreme pertinence to the design of energetic materials, to the development of novel reactions and to the understanding of chemistry in extreme environments, such as those found in space. Indeed, molecules too reactive to exist under ambient terrestrial conditions may very well exist and play a role in the chemistry happening at very low temperatures and pressures in space. While of high fundamental and practical importance, the study of extremely reactive and marginally stable molecules is not without its challenges. These materials must often be handled using rigorous methods, often at very low temperatures and under the exclusion of air and moisture. For this type of synthetic challenges, a particularly powerful approach is that of the synergy between theoretical/computational chemistry and experimental synthetic inorganic chemistry. This approach allows to predict the stability, spectroscopic properties and even some decomposition/reactivity pathways. This type of information is of particular importance when attempting to isolate or even observe molecules that may be stable but extremely reactive, and therefore fleeting. This grant request is aimed at establishing a collaboration with a world-class group of computational chemists specialized in the design and prediction of metastable molecules. This collaboration will be geared towards the design of novel energetic molecules, the study of metastable compounds and the emulation of chemistry under extreme conditions (astrochemistry).