RUI: Early Influences on the Outcome of Chemical Reactions - the Importance of Intermolecular Interactions

在这个由化学学部物理化学项目资助的RUI项目中，霍利奥克山学院的Helen Leung将利用傅里叶变换微波（FTMW）光谱技术研究弱结合复合物中的分子间相互作用。获得的高分辨率光谱将用于确定结构、四极偶联常数、电场梯度的影响以及涉及咪唑或羟基自由基的配合物的势能表面信息。氮四极偶联常数将提供一个测量扰动电子分布引起的分子间相互作用的配合物。弱结合复合物中电子云的扭曲，如本项目中所研究的，可能会影响诸如生化系统中的调节过程或化学反应的开始等多种现象。所研究的咪唑配合物的结构反映了几种力的相互作用，它们可以为当前的计算方法提供敏感的测试。对各种OH配合物的研究对了解OH自由基的反应动力学有很大的影响，从而有助于了解如何使燃烧反应更有效。这个项目的结果也将提供对其他领域有用的信息，例如大气科学。

In this RUI project funded by the Physical Chemistry Program of the Chemistry Division, Helen Leung of Mt. Holyoke College will pursue a program of research using Fourier transform microwave (FTMW) spectroscopic techniques to study intermolecular interactions in weakly bound complexes. The high-resolution spectra obtained will be used to determine the structure, quadrupole coupling constants, effects of nuclear electric field gradients, and information about the potential energy surfaces of complexes involving imidazole or the hydroxyl radical. The nitrogen quadrupole coupling constants will provide a measure of the pertubations to the electron distributions arising from intermolecular interactions in the complexes.The distortion of electron clouds in weakly bound complexes, such as those examined in this project, may affect such diverse phenomena as regulatory processes in biochemical systems or the initiation of a chemical reaction. The structures of the imidazole complexes being examined reflect an interplay of several forces, and they can provide a sensitive test of current computational methods. The studies of the various OH complexes can have a large impact on understanding the reaction dynamics of the OH radical, and thus they can aid in understanding how to make combustion reactions more efficient. Results from this project will also provide information useful in other areas, such as atmospheric science.