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.

有了这个奖项，有机和高分子化学计划支持教授大卫K。康涅狄格学院的刘易斯和班西L.弗吉尼亚州罗阿诺克的霍林斯大学的Kalra。这项研究将涉及各种重要类别的有机化学反应的化学机理的调查。待研究的反应包括环丙烷的异构化、醇的脱水和环烯烃的离解。含有反应物的气体样品将在激波管和静态反应器中在很宽的温度范围内加热，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。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位置，将有助于识别特定的反应途径。这项研究的更广泛影响涉及下一代科学家的培训;特别是这项研究正在与本科生一起进行。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，和过去一样，预计这些学生将对科学产生热情。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。最终目标是通过计算机建模来预测任何化学反应的速度和结果。