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

本项目由化学部实验物理化学计划资助，是对化学活化的卤代烃在气相单分子分解反应动力学的实验和理论相结合的研究。单分子速率常数、分支比和H/D动力学同位素效应将被用来测试研究人员提出的一种新的1，2-卤素交换机理。实验工作将得到从头算和密度泛函理论计算的补充。将对13个体系进行研究，以探讨与所提出的新的异构化机理有关的具体问题。实验室研究将主要由本科生完成。这些学生将在研究计划和执行方面获得宝贵的经验，从而为深造或在行业或政府实验室工作做好准备。

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.