Dynamics of Organic Ion-Molecule Reactions in the Gas Phase

气相有机离子分子反应动力学

• 批准号: 9502038
• 负责人: Susan Graul
• 金额: $ 18.86万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-09-01 至 1999-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9502038&HistoricalAwards=false
• 关键词: Dynamics; Organic; Ion; Molecule; Reactions

In this project funded through the Faculty Early Career Development (CAREER) Program of the Chemistry Division, Professor Susan Graul of the Department of Chemistry of the Carnegie- Mellon University will study the thermochemistry, kinetics, and dynamics of gas-phase ion-molecule reactions. Reaction cross sections and product angular and energy distributions will be determined using mass-analyzed ion kinetic energy spectrometry and guided ion-beam techniques. Initial studies will focus on the exothermic bimolecular nucleophilic substitution (SN2) reactions of methyl halides CH3X (X=Cl,Br,I) with F- and Cl- ions. These studies will be extended to other systems such as the reactions of F- and Cl- ions with chloroacetonitrile and bromoacetonitrile, and others. Furthermore, bimolecular elimination reactions will also be investigated. These experimental studies will be complemented by electronic structure calculations for relevant reaction intermediates and transition states, and statistical theoretical modeling of the reactions studied for comparison with experimental results. Accompanying the research activity is a specified education effort appropriate to the development of a full, balanced, academic career. The chemistry of ion-molecule reactions is at the forefront of gas phase reaction chemistry. As such it plays an important role in the chemistry of combustion processes, the chemistry of the upper atmosphere, and other areas. This research will contribute to our understanding of these processes by providing data suitable for the development of advanced theoretical, molecular based models of chemical reactions.

在这个由化学系教师早期职业发展（Career）计划资助的项目中，卡内基梅隆大学化学系的Susan Graul教授将研究气相离子分子反应的热化学、动力学和动力学。反应截面和产品的角度和能量分布将确定使用质量分析离子动能光谱和引导离子束技术。初步研究将集中在甲基卤化物CH3X （X=Cl,Br，I）与F-和Cl-离子的放热双分子亲核取代（SN2）反应上。这些研究将扩展到其他体系，如F-和Cl-离子与氯乙腈和溴乙腈的反应等。此外，双分子消除反应也将被研究。这些实验研究将辅以相关反应中间体和过渡态的电子结构计算，以及所研究反应的统计理论建模，以便与实验结果进行比较。伴随研究活动的是一个特定的教育努力，适合于一个完整、平衡的学术生涯的发展。离子-分子反应化学是气相反应化学的前沿。因此，它在燃烧过程的化学、上层大气的化学和其他领域起着重要作用。这项研究将有助于我们对这些过程的理解，为发展先进的理论、基于分子的化学反应模型提供合适的数据。