RUI: Spectroscopic studies of halogen substitution effects on covalent and noncovalent interactions in ionic and neutral species

RUI：卤素取代对离子和中性物质中共价和非共价相互作用的光谱研究

• 批准号: 1214070
• 负责人: Sean Peebles
• 金额: $ 26.29万
• 依托单位: Eastern Illinois University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2012
• 资助国家: 美国
• 起止时间: 2012-09-15 至 2017-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1214070&HistoricalAwards=false
• 关键词: RUI; Spectroscopic; studies; halogen; substitution

In this award, funded by the Chemical Structure, Dynamics and Mechanisms program of the Division of Chemistry, Professors Sean and Rebecca Peebles of Eastern Illinois University, together with their undergraduate and graduate student researchers, will investigate the structures and spectra of novel, unstable halogen-containing species, including carbocations, anionic dimers and neutral C-H hydrogen bound complexes. These species will be studied using microwave spectroscopic techniques coupled with computational chemistry. The goal of these studies is to determine the effects of varying halogen substitutions on the specific orientations of molecules within weakly hydrogen bound dimers, on the type of bonding in carbocationic species, as well as investigating the preferred orientations for interaction of halide ions with alkynes, aromatic compounds, and other pi systems.Fundamental information on the properties of matter may be gained from the study of weak interactions between molecules. These interactions drive the formation of molecular machines, the properties of liquids and solids, the interactions of proteins, ions, and drugs in biological systems, the ways chemicals in the atmosphere interact, and the mechanisms by which chemical reactions such as combustion occur. Research funded by this award aims to understand the strengths and physical properties of these interactions. The undergraduate and graduate students working on these projects will acquire hands-on experience in design and modification of sophisticated spectroscopic apparatus in order to produce and trap the specific novel chemicals of interest, and in acquiring, analyzing and interpreting data collected using this apparatus. They will also gain experience presenting their results at international, national and regional conferences.

在这个由化学系化学结构、动力学和机制项目资助的奖项中，东伊利诺伊大学的Sean和Rebecca Peebles教授将与他们的本科生和研究生研究人员一起，研究新的、不稳定的含卤素物种的结构和光谱，包括碳阳离子、阴离子二聚体和中性C-H氢键配合物。这些物种将使用微波光谱技术结合计算化学进行研究。这些研究的目的是确定不同的卤素取代对弱氢键二聚体中分子的特定取向的影响，对碳阳离子物种的键合类型的影响，以及研究卤素离子与炔、芳香族化合物和其他pi系统相互作用的首选取向。关于物质性质的基本信息可以从分子间弱相互作用的研究中获得。这些相互作用驱动分子机器的形成，液体和固体的性质，生物系统中蛋白质、离子和药物的相互作用，大气中化学物质相互作用的方式，以及化学反应（如燃烧）发生的机制。由该奖项资助的研究旨在了解这些相互作用的强度和物理性质。从事这些项目的本科生和研究生将获得设计和修改复杂光谱仪器的实践经验，以生产和捕获感兴趣的特定新化学物质，并获取，分析和解释使用该仪器收集的数据。他们还将获得在国际、国家和区域会议上介绍其成果的经验。

项目成果

Microwave Spectra and Structure of Ar–1,3-Difluorobenzene

Ar-1,3-二氟苯的微波光谱和结构

• DOI: 10.1021/acs.jpca.8b05282
• 发表时间: 2018
• 期刊: The Journal of Physical Chemistry A
• 作者: Marshall, Frank E.;Dorris, Rachel;Peebles, Sean A.;Peebles, Rebecca A.;Grubbs, G. S.
• 通讯作者: Grubbs, G. S.