Organic Chemistry in Harsh Reaction Environments

在化学部化学结构、动力学和机理b （CSDM-B）项目的支持下，威斯康星大学麦迪逊分校化学系的Robert J. McMahon教授将研究有机化合物在温度、压力或辐射等恶劣条件下的行为。这些条件类似于火焰（燃烧）或太空中的条件，导致有机化合物的降解并产生高度反应产物的复杂混合物。拟进行的研究将探索这些活性分子的化学性质和化学反应。这项研究为理解两个截然不同的问题提供了基础——一个涉及燃烧，另一个涉及空间化学。有机燃料的燃烧是我国能源供应和国民经济的核心。对燃烧的基本理解提供了提高燃料燃烧的能源效率和减少不完全燃烧产生的污染物（烟灰）的可能性。在星际空间中，我们现在知道，数百种不同的有机化合物存在于整个星系的环境中，这些环境非常恶劣，因为它们太热了（靠近恒星），或者因为它们太冷了（远离恒星）。研究这些环境是理解宇宙中有机物质分布和识别可能成为生命前身的分子的关键一步。该计划通过支持研究生和本科生作为跨学科研究团队的一部分，研究复杂的化学问题，从而造福社会。机械有机化学的培训为随后在工业界或学术界的职业生涯提供了宝贵的基础。本研究将探讨富碳反应中间体的结构、反应性和光谱。在这些研究中获得的数据将为了解恶劣环境下有机物的化学性质提供基础。这些研究影响了化学和物理科学的各个领域，包括天体化学、火焰和燃烧以及烟灰的形成。该计划将解决有关化学性质的基本问题，现在被认为是宇宙中有机化合物的主要储存库。准确的平衡结构的确定将为原型有机分子提供重要的基准，并且理论可以进一步用于建立对燃烧化学建模重要的热力学参数。量子力学隧穿反应的研究是机械化学的基本兴趣，并且与发生在寒冷环境中的化学过程固有相关-包括星际云，行星，卫星，小型太阳系天体和彗星。提出的研究融合了最先进的技术，在理论和实验，以解决复杂的问题。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

With support of the Chemical Structure, Dynamics & Mechanism-B (CSDM-B) Program of the Chemistry Division, Professor Robert J. McMahon of the Department of Chemistry at the University of Wisconsin-Madison will investigate the behavior of organic compounds under harsh conditions of temperature, pressure, or radiation. These conditions, which are similar to the conditions found in flames (combustion) or in space, cause the degradation of organic compounds and generate a complex mixture of highly reactive products. The proposed research will explore the chemical properties and chemical reactions of these reactive molecules. This research provides a foundation for understanding two very different problems – one involving combustion and another involving the chemistry of space. Combustion of organic fuels is central to our nation’s energy supply and national economy. A fundamental understanding of combustion offers the possibility of enhancing the energy efficiency of fuel combustion and minimizing pollutants (soot) that arise from incomplete combustion. In interstellar space, it is now known that hundreds of different organic compounds exist throughout the galaxy in environments that are harsh because they are so hot (near stars) or because they are so cold (far from stars). Studying these environments is a crucial step in understanding the distribution of organic material in the universe and identifying molecules that could be precursors to life. The proposed program benefits society by supporting the education of graduate and undergraduate students in the study of complex chemical problems as part of an interdisciplinary research team. Training in mechanistic organic chemistry provides a valuable foundation for subsequent careers in industry or academia.The proposed research will explore the structure, reactivity, and spectroscopy of carbon-rich reactive intermediates. The data obtained in these studies will provide a foundation for understanding the chemistry of organic matter in harsh environments. These studies impact diverse areas of chemical and physical science, including astrochemistry, flames and combustion, and soot formation. The program will address fundamental questions concerning the chemical nature of what is now recognized to be the dominant reservoir of organic compounds in the universe. The determination of accurate equilibrium structures will provide important benchmarks for prototypical organic molecules, and theory can be further used to establish thermodynamic parameters that are important for modeling combustion chemistry. Studies of quantum mechanical tunneling reactions are of fundamental interest in mechanistic chemistry and are inherently relevant to chemical processes occurring in cold environments – including interstellar clouds, planets, moons, small solar system bodies, and comets. The proposed research melds state-of-the-art techniques in both theory and experiment to address complex problems.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.