RUI: Reaction Dynamics of Small Molecules

有了这个奖项，有机和大分子化学项目支持康涅狄格学院的David K. Lewis教授和弗吉尼亚州罗诺克霍林斯大学的Bansi L. Kalra教授的工作，这项研究将涉及对各种重要有机化学反应的化学机制的调查。要研究的反应包括环丙烷的异构化、醇的脱水和环烯烃的解离。含有反应物的气态样品将在激波管和静态反应器中在大范围的温度范围内加热，以获得反应的能量和熵垒的精确测量。此外，还将确定竞争异构化和/或分解反应途径的相对速率。用稳定同位素（氘或碳-13原子）标记反应物分子的特定位点，并确定这些标记在产物分子中的最终位置，将有助于识别特定的反应途径。一台定制设计的超高分辨率激光光谱仪将用于该分析。这项研究的更广泛影响涉及下一代科学家的培训；特别是，这项研究是在本科生中进行的。对于这些学生中的大多数来说，这将是他们第一次接触到最先进的研究成果，正如过去一样，预计这些学生将培养对科学的热情。本研究旨在提供实验证据，以检验其他人正在进行的量子化学计算的准确性。最终目标是发展通过计算机建模来预测任何化学反应的速度和结果的能力。

With this award, the Organic and Macromolecular Chemistry Program supports the work of Professors David K. Lewis of Connecticut College and Bansi L. Kalra of Hollins University, Roanoke, VA. This research will involve investigation of the chemical mechanism of various important classes of organic chemical reactions. Reactions to be studied include isomerizations of cyclopropanes, dehydration of alcohols and dissociations of cyclic alkenes. Gaseous samples containing reactants will be heated over wide ranges of temperature in shock tube- and static-reactors, to obtain accurate measurements of energy and entropy barriers to the reactions. Further, the relative rates of competing isomerization and/or decomposition reaction pathways will be also be determined. The identification of specific reaction pathways will be facilitated by labeling specific sites of the reactant molecules with stable isotopes, either deuterium or carbon-13 atoms, and determining where these labels finish up in the product molecules. A custom-designed ultrahigh resolution laser spectrometer will be used for that analysis.The broader impacts of this research involve the training of the next generation of scientists; in particular, this research is being carried out with undergraduate students. For the majority of these students it will be their first exposure to state-of-the-art research and, as in the past, it is anticipated that these students will develop an enthusiasm for science. The present study is designed to provide experimental evidence with which to test the accuracy of quantum chemical calculations being carried out by others. The ultimate goal is to develop the ability to predict the speed and outcome of any chemical reaction through computer modeling.