Spectroscopic Studies of Microsolvation, Hydrogen Bonding, and Proton Transfer

该奖项由化学结构、动力学和机制项目资助，Kenneth R. Leopold教授将通过微波光谱研究小气相团簇的微溶剂化、氢键和质子转移的基本方面。为此，将构建一种新的啁啾脉冲微波光谱仪。新仪器将与明尼苏达实验室现有的腔型傅立叶变换微波光谱仪串联运行，并将数据采集时间缩短两到三个数量级。精确的惯性矩和核超精细常数将从光谱中获得，并用于确定所研究的配合物的结构以及单体单元内电子分布的性质。基础科学将被探索，在许多情况下，使用在地球大气中活跃的分子，产生基础科学和应用科学的混合。快速收集数据的能力将允许与主要本科院校的教员和本科生共享资源，从而扩大新光谱仪的科学和教育影响。当分子接近彼此时，它们对如何相互作用有不同的偏好，这些偏好对我们所知的宏观世界有重要影响。这项研究包括详细的研究，旨在了解微观世界中的这些分子间相互作用如何与大块物质的性质相关。通过研究分子如何吸收微波，可以确定原子之间的距离和键之间的角度。然后，通过形成小簇（小分子群），有可能了解分子间相互作用的几何特征以及这些特征如何随着分子聚集而演变。这些信息构成了各种学科的基础知识。例如，小分子团簇可以在地球大气的化学中发挥多种作用，因为它们参与了导致大气酸和气溶胶的过程。此外，小分子簇提供了对溶解在溶液中的分子的微观洞察，其性质可以决定合成和工业过程的功效。分子间相互作用通过影响生命过程中重要分子的形状（构象），在生物学中也起着重要作用。因此，这项工作将在环境化学、工业化学、分子生物学等领域产生广泛的影响。研究生、本科生和博士后的参与为这项工作的广泛影响增添了重要的教育成分。

Through this award, funded by the Chemical Structure, Dynamics, and Mechanisms - A Program of the Division of Chemistry, Prof. Kenneth R. Leopold will elucidate fundamental aspects of microsolvation, hydrogen bonding, and proton transfer through microwave spectroscopy of small gas phase clusters. Toward this goal, a new chirped-pulse microwave spectrometer will be constructed. The new instrument will run in tandem with the existing cavity-type Fourier transform microwave spectrometer at the Minnesota laboratory and will reduce data acquisition time by two to three orders of magnitude. Accurate moments of inertia and nuclear hyperfine constants will be obtained from spectra and used to determine the structures of the complexes studied as well as the nature of the electron distributions within the monomer units. The fundamental science will be explored, in many cases, using molecules that are active in the Earth's atmosphere, producing a blend of basic and applied science. The ability to collect data rapidly will permit the sharing of resources with faculty and undergraduates at primarily undergraduate institutions, thus expanding both the scientific and educational impact of the new spectrometer. Molecules have distinct preferences for how they interact when they approach each other, and these preferences have important effects on the macroscopic world as we know it. This research involves detailed studies aimed at understanding how these intermolecular interactions in the microscopic world relate to the properties of bulk matter. By studying how molecules absorb microwaves, the distances between atoms and the angles between bonds can be determined. Then, by forming small clusters (small groups of molecules), it is possible to learn about the geometric features of intermolecular interactions and how these features evolve as the molecules assemble. Such information constitutes foundational knowledge for a wide variety of disciplines. For example, small molecular clusters can play several roles in the chemistry of the Earth's atmosphere, as they are involved in processes leading to atmospheric acids and aerosols. Moreover, small molecular clusters offer microscopic insight into the molecules dissolve in solutions, whose properties can determine the efficacy of synthetic and industrial processes. Intermolecular interactions also play an important role in biology through their influence on the shapes (conformations) of molecules important in life processes. Thus, this work will have broad impact in areas ranging from environmental chemistry, to industrial chemistry, to molecular biology. The participation of graduate students, undergraduates, and postdoctoral fellows adds a significant educational component to the broader impact of this work.