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

研究高能亚稳态分子的实验和理论方法

• 批准号: 571822-2021
• 负责人: BélangerChabot, GuillaumeG
• 金额: $ 1.82万
• 依托单位: Université Laval
• 依托单位国家: 加拿大
• 项目类别: Alliance Grants
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=748573
• 关键词: Experimental; Theoretical; Approach; Towards; Highly

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).

分子的稳定性是化学中的一个中心问题。我们对化学转化的理解取决于我们对产物相对于起始物质的热力学和动力学稳定性的理解。这些非常普遍的概念在高能材料（炸药、推进剂和烟火）中以更明显和实用的方式表现出来。在那里，动力学和热力学稳定性的相互作用决定了材料或材料混合物的性能（能量和推力输出）及其存在。处于稳定边缘的分子对高能材料的设计、新反应的发展以及对极端环境（如太空环境）下化学的理解都具有极其重要的意义。事实上，在地球环境条件下，反应性太强而无法存在的分子很可能存在，并在太空中极低温度和压力下发生的化学反应中发挥作用。虽然具有很高的基础和实际重要性，但对极端活性和边缘稳定分子的研究并非没有挑战。这些材料必须经常使用严格的方法处理，通常在极低的温度下，在排除空气和水分的情况下。对于这种类型的合成挑战，一个特别强大的方法是理论/计算化学和实验合成无机化学之间的协同作用。这种方法可以预测稳定性、光谱性质，甚至一些分解/反应途径。这种类型的信息在试图分离甚至观察可能稳定但极易反应的分子时尤为重要。这项拨款申请旨在与一个世界级的计算化学家小组建立合作，专门研究亚稳态分子的设计和预测。这项合作将着眼于设计新的高能分子，研究亚稳态化合物和模拟极端条件下的化学（天体化学）。