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RUI: Experimental and Computational Study of Unimolecular Gas-phase Rearrangements

RUI：单分子气相重排的实验和计算研究

基本信息

批准号：
1111546
负责人：
Bert Holmes
金额：
$ 29.1万
依托单位：
University of North Carolina at Asheville
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2011
资助国家：
美国
起止时间：
2011-09-15 至 2016-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1111546&HistoricalAwards=false
关键词：
RUI Experimental Computational Study Unimolecular

项目摘要

Professors Bert Holmes and George Heard of the University of North Carolina Asheville are supported by the Chemical Structure, Dynamics and Mechanisms Program to carry out a joint experimental and computational study of the kinetics and energetics of reaction pathways of molecules in the atmosphere, with particular attention to processes involving a unimolecular rearrangement as a part of the reaction pathway. This research builds on the PIs' experience in identifying unusual rearrangements of hydrohalocarbon molecules, and expands that study to include compounds containing sulfur atoms as well as cyclopropanes. Molecules will be studied by a combination of direct synthesis from radical combination, and computational modeling using ab initio and density functional theory with a focus on characterizing transition state geometries for rearrangement and elimination processes. Computational and experimental projects intersect by the comparison of relative rate constants using RRKM theory and direct measurement.Research outcomes from this project should be an increased understanding of fundamental processes going on in the upper atmosphere and an understanding of the chemistry of compounds released regularly in incineration processes. This project will support seven undergraduate students per summer in research that is intended to improve problem-solving skills and provide preparation for a career in advanced chemical sciences.

教授伯特·霍姆斯和乔治听到的北卡罗来纳州阿什维尔大学的化学结构，动力学和机制计划的支持下，进行联合实验和计算研究的动力学和能量的反应途径的分子在大气中，特别注意的过程，涉及单分子重排作为反应途径的一部分。这项研究建立在PI在识别氢卤烃分子异常重排方面的经验基础上，并将该研究扩展到包括含硫原子和环丙烷的化合物。分子将通过自由基组合的直接合成和使用从头算和密度泛函理论的计算建模相结合来研究，重点是表征重排和消除过程的过渡态几何形状。计算和实验项目通过使用RRKM理论和直接测量的相对速率常数的比较而交叉，该项目的研究成果应该是增加对高层大气中发生的基本过程的理解，以及对焚烧过程中定期释放的化合物的化学性质的理解。该项目将支持七名本科生每年夏天的研究，旨在提高解决问题的能力，并提供在先进的化学科学职业生涯的准备。