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核心主题。我们对化学转化的理解取决于我们对产品相对于起始材料的各自热力学和动力学稳定性的理解。这些非常一般的概念在能量材料（炸药，推进剂和烟火）中以更加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及其存在的材料或混合物的性能（能量和推力输出）。处于稳定性边缘的分子与能量材料的设计，新反应的发展以及在极端环境中（例如在太空中发现的反应）的理解非常相关。的确，在环境条件下，分子太反应而存在很可能存在，并在非常低的温度和空间压力下发生的化学作用中起作用。尽管具有高基本和实际重要性，但对极具反应性和边缘稳定分子的研究并非没有挑战。这些材料通常必须使用严格的方法来处理，通常在非常低的温度下以及排除空气和水分。对于这种综合挑战，一种特别有力的方法是理论/计算化学与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，光谱特性，甚至可以预测一些分解/反应性途径。当试图隔离甚至观察可能稳定但又反应性并因此转瞬即逝的分子时，这种信息尤其重要。该赠款请求旨在与专门研究和预测亚稳态分子设计和预测的世界一流的计算化学家建立合作。这种合作将针对新型能量分子的设计，亚稳态化合物的研究以及在极端条件下的化学仿真（天文学）。