Reaction Dynamics of Small Hydrocarbons

本研究的重点是理论与实验的交叉点。小碳氢化合物的异构化和裂解反应将被探讨。反应的速率，激活参数和机制将被检查：乙烯-1,2-d2的顺-反异构化；环丙烷-1,2-d2、环丙烷-1,2,3-d3和环丁烷-1,3-d2，以及大量甲基和乙基取代环丙烷的结构和几何异构化；环戊烯-3,4-d2分子氢的几何异构化及消去一些双环烷烃的异构化；然后热分解2-甲基-2-丙醇-1,1,1-d3。计算建模者对所有这些反应都很感兴趣，但每种反应在速率、机理或立体化学方面都存在一些不确定性。通过这项本科院校研究（RUI）奖，有机动力学计划和多学科活动办公室（OMA）正在支持博士的研究工作。康涅狄格学院化学系的大卫·k·刘易斯和班西·l·卡拉说。该项目考察了小碳氢化合物的原型异构化和裂解反应的速率和详细机制。这项工作，在理论和实验的界面，将允许一个良好的本科研究计划的延续。

The focus of this research is at the meeting point of theory and experiment. The isomerization and fragmentation reactions of small hydrocarbons will be probed. Reactions for which rates, activation parameters and mechanisms will be examined include: cis-trans isomerization of ethylene-1,2-d2; structural and geometric isomerizations of cyclopropane-1,2-d2, cyclopropane-1,2,3-d3 and cyclobutane-1,3-d2, plus numerous methyl- and ethyl-substituted cyclopropanes; geometric isomerization and elimination of molecular hydrogen from cyclopentene-3,4-d2; isomerization of a number of bicycloalkanes; and thermal decomposition of 2-methyl-2-propanol-1,1,1-d3. All of the reactions are of interest to computational modelers, and for each there is some uncertainty over rate, mechanism or stereochemistry. With this Research in Undergraduate Institutions (RUI) award, the Organic Dynamics Program and the Office of Multidisciplinary Activities (OMA) are supporting the research efforts of Drs. David K.Lewis and Bansi L. Kalra of the Department of Chemistry at Connecticut College. The project examines the rates and detailed mechanisms of prototype isomerization and fragmentation reactions of small hydrocarbons. The work, at the interface of theory and experiment, will allow the continuation of a well established undergraduate research program.