RUI: Experimental and Theoretical Investigation of a Novel, Unimolecular 1,2-Halogen Interchange in Halohydrocarbons

RUI：卤代烃中新型单分子 1,2-卤素交换的实验和理论研究

• 批准号: 0239953
• 负责人: Bert Holmes
• 金额: $ 22.41万
• 依托单位: University of North Carolina at Asheville
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-06-01 至 2007-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0239953&HistoricalAwards=false
• 关键词: RUI; Experimental; Theoretical; Investigation; Novel

This project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, is a combined experiment-theory study of the reaction kinetics of unimolecular decomposition of chemically activated hydrohaloalkanes in the gas phase. Unimolecular rate constants, branching ratios, and the H/D kinetic isotope effect will be determined to test a novel 1,2-halogen interchange mechanism proposed by the investigators. The experimental work will be complemented by ab initio and density functional theory calculations. Thirteen systems will be investigated to investigate specific questions about the proposed novel isomerization mechanism. The laboratory research will be done principally by undergraduate students. These students will gain valuable experience in research planning and execution and will thus be prepared for advanced graduate studies or employment in industry or government laboratories.

该项目由化学部实验物理化学项目资助，是对气相化学活化氢卤代烷单分子分解反应动力学的实验与理论相结合的研究。 将确定单分子速率常数、支化比和 H/D 动力学同位素效应，以测试研究人员提出的新型 1,2-卤素交换机制。 实验工作将得到从头计算和密度泛函理论计算的补充。 将研究十三个系统，以研究有关所提出的新型异构化机制的具体问题。 实验室研究将主要由本科生完成。 这些学生将获得研究规划和执行方面的宝贵经验，从而为高级研究生学习或在工业或政府实验室就业做好准备。