RUI: Reaction Dynamics of Small Molecules

RUI：小分子反应动力学

• 批准号: 0718538
• 负责人: David Lewis
• 金额: $ 18.55万
• 依托单位: Connecticut College
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-15 至 2011-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0718538&HistoricalAwards=false
• 关键词: RUI; Reaction; Dynamics; Small; Molecules

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.

凭借该奖项，有机和高分子化学项目支持了康涅狄格学院的 David K. Lewis 教授和弗吉尼亚州罗阿诺克市霍林斯大学的 Bansi L. Kalra 教授的工作。这项研究将涉及各种重要有机化学反应的化学机理的研究。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较宽的温度范围内加热，以获得反应能量和熵势垒的准确测量。此外，还将确定竞争异构化和/或分解反应途径的相对速率。通过用稳定同位素（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。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，这项研究是针对本科生进行的。对于大多数学生来说，这将是他们第一次接触最先进的研究，并且与过去一样，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，以测试其他人正在进行的量子化学计算的准确性。最终目标是开发通过计算机建模预测任何化学反应的速度和结果的能力。