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

本项目由化学学部实验物理化学项目资助，是对化学活化氢卤烷在气相中单分子分解反应动力学的实验理论结合研究。将测定单分子速率常数、分支比和H/D动力学同位素效应，以测试研究人员提出的一种新的1,2-卤素交换机制。实验工作将由从头算和密度泛函理论计算来补充。将对13个体系进行研究，以探讨有关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。这些学生将在研究计划和执行方面获得宝贵的经验，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。

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.