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Microwave Studies of Prereactive Molecular Complexes

预反应分子复合物的微波研究

基本信息

批准号：
1953528
负责人：
Kenneth Leopold
金额：
$ 45.63万
依托单位：
University of Minnesota-Twin Cities
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2020
资助国家：
美国
起止时间：
2020-09-01 至 2024-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1953528&HistoricalAwards=false
关键词：
Microwave Studies Prereactive Molecular Complexes

项目摘要

In this project funded by the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) program in the Division of Chemistry, Professor Kenneth Leopold is using state-of-the-art instruments to study the forces that molecules exert on each other. These forces can influence the outcome of chemical reactions, especially for substances dissolved in water where many important chemical reactions take place. The work is accomplished by first studying pairs of gaseous molecules that could react with each other. Then, when additional molecules are added, their effect on the reactive pair can be observed. The instruments used measure how molecules absorb microwaves. The specific set of microwave frequencies that a molecule or cluster absorbs contains accurate information about its structure and about how atoms are bonded together. Beyond fundamental science, this work has potential applications to understanding how aerosol particles form in the Earth’s atmosphere and, thus, on our understanding of climate. Through this research project the students in Professor Leopold’s lab obtain valuable experience in advanced experimental methods and in the rigorous handling of highly accurate experimental data.Rotational spectroscopy is used to elucidate the molecular and electronic structure of bare and microsolvated clusters containing molecules on the verge of chemical change. This offers an interesting venue for studying the relationship between aggregation and reactivity. The rotational spectroscopy is implemented by exploiting both cavity-based and chirped-pulse microwave techniques. Accurate moments of inertia, hyperfine coupling constants, and tunneling frequencies provide information about structure and zero-point vibrational dynamics. The study of microsolvated clusters deepens our understanding of solvation, a critical factor influencing thermodynamics and reactivity in solution. It offers experimental benchmarks for the development of model potentials for theoretical treatments of condensed phase matter and provides chemical quality information that builds an intuitive understanding of the interactions of interest. Simple prototypical systems are investigated with strong focus on complexes subject to proton transfer or hydrolysis. The broader impact of the work is enhanced when model systems are chosen which are pertinent to problems in atmospheric chemistry, particularly the nucleation of atmospheric aerosols.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在这个由化学系化学结构、动力学和机理a （CSDM-A）项目资助的项目中，肯尼斯·利奥波德教授正在使用最先进的仪器研究分子相互作用的力。这些力可以影响化学反应的结果，特别是对溶解在水中的物质，因为许多重要的化学反应都发生在水中。这项工作是通过首先研究可以相互反应的气体分子对来完成的。然后，当添加额外的分子时，可以观察它们对反应对的影响。所使用的仪器测量分子如何吸收微波。分子或簇吸收的特定微波频率包含有关其结构和原子如何结合在一起的准确信息。除了基础科学之外，这项工作在了解气溶胶颗粒如何在地球大气中形成以及我们对气候的理解方面具有潜在的应用价值。通过这个研究项目，利奥波德教授实验室的学生在先进的实验方法和严格处理高精度实验数据方面获得了宝贵的经验。旋转光谱学用于阐明裸露的和微溶剂化的分子簇在化学变化的边缘的分子和电子结构。这为研究聚合和反应性之间的关系提供了一个有趣的场所。旋转光谱是利用腔基和啁啾脉冲微波技术实现的。精确的转动惯量、超精细的耦合常数和隧道频率提供了结构和零点振动动力学的信息。微溶剂化团簇的研究加深了我们对溶剂化的理解，溶剂化是影响溶液热力学和反应性的关键因素。它为凝聚态物质理论处理模型电位的发展提供了实验基准，并提供了化学质量信息，建立了对感兴趣的相互作用的直观理解。研究了简单的原型系统，重点关注质子转移或水解的配合物。当选择与大气化学问题，特别是大气气溶胶成核有关的模型系统时，这项工作的广泛影响得到加强。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

期刊论文数量（6）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Microwave spectrum and substitution structure of syn thiobenzoic acid

顺式硫代苯甲酸的微波谱和取代结构

DOI：
10.1016/j.jms.2023.111787
发表时间：
2023
期刊：
Journal of Molecular Spectroscopy
影响因子：
1.4
作者：
Reynolds, Aaron J.;Leopold, Kenneth R.
通讯作者：
Leopold, Kenneth R.

Microwave Study of Triflic Acid Hydrates: Evidence for the Transition from Hydrogen-Bonded Clusters to a Microsolvated Ion Pair

三氟甲磺酸水合物的微波研究：从氢键簇转变为微溶剂化离子对的证据

DOI：
10.1021/acs.jpca.1c06815
发表时间：
2021
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Huff, Anna K.;Love, Nathan;Leopold, Kenneth R.
通讯作者：
Leopold, Kenneth R.

Microwave and Computational Study of Pivalic Sulfuric Anhydride and the Pivalic Acid Monomer: Mechanistic Insights into the RCOOH + SO 3 Reaction

新戊酸酐和新戊酸单体的微波和计算研究：RCOOH SO 3 反应的机理见解

DOI：
10.1021/acs.jpca.2c04904
发表时间：
2022
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Love, Nathan;Carpenter, Casey A.;Huff, Anna K.;Douglas, Christopher J.;Leopold, Kenneth R.
通讯作者：
Leopold, Kenneth R.

Parent, 34S, and deuterated triflic acid: Microwave spectra and tunneling splittings due to hydroxyl torsion

母体、34S 和氘代三氟甲磺酸：羟基扭转引起的微波光谱和隧道分裂