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

在这项由化学部物理化学项目资助的RUI项目中，Mt.霍利约克学院将开展一项使用傅立叶变换微波(FTMW)光谱技术来研究弱结合络合物中分子间相互作用的研究计划。得到的高分辨光谱将被用来确定含咪唑或羟基的配合物的结构、四极耦合常数、核电场梯度的影响以及势能面的信息。氮四极耦合常数将提供对络合物中分子间相互作用引起的电子分布的扰动的测量。弱结合络合物中电子云的扭曲，如本项目中所研究的那些，可能会影响生物化学系统中的调节过程或化学反应的启动等各种现象。正在研究的咪唑络合物的结构反映了几种力的相互作用，它们可以提供对当前计算方法的灵敏测试。对各种羟基络合物的研究对了解羟基自由基的反应动力学有很大的影响，从而有助于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提供有用的信息，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.