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

在这个由化学部物理化学项目资助的RUI项目中，来自Mt.霍利奥克学院将采用傅里叶变换微波（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被用来确定的结构，四极耦合常数，核电场梯度的影响，和有关的势能面的信息涉及咪唑或羟基自由基的配合物。 氮四极耦合常数将提供一个测量扰动的电子分布所产生的分子间相互作用的复合物中，如在这个项目中检查的弱结合的复合物中的电子云的扭曲，可能会影响这样的不同的现象，如调节过程中的生化系统或化学反应的启动。 被检查的咪唑络合物的结构反映了几种力的相互作用，它们可以提供一个敏感的测试目前的计算方法。 各种OH络合物的研究可以对理解OH自由基的反应动力学产生很大的影响，因此它们可以帮助理解如何使燃烧反应更有效。 该项目的成果还将为其他领域，如大气科学提供有用的信息。

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.