Hydrogen Bonding, Proton Transfer, and Clusters on the Brink of Chemical Change

氢键、质子转移和化学变化边缘的团簇

基本信息

批准号：
1563324
负责人：
Kenneth Leopold
金额：
$ 42.19万
依托单位：
University of Minnesota-Twin Cities
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2016
资助国家：
美国
起止时间：
2016-06-01 至 2020-05-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1563324&HistoricalAwards=false
关键词：
Hydrogen Bonding Proton Transfer Clusters

项目摘要

In this project funded by the Chemical Structure, Dynamics, and Mechanisms A Program of the Chemistry Division, Professor Kenneth R. Leopold at the University of Minnesota performs fundamental studies on the forces of attraction between molecules. These forces are ubiquitous in nature and their study underlies our understanding a wide variety of chemical phenomena. The work is done by creating small clusters of two or three molecules and studying their physical properties. By grouping only a few molecules at a time, the simplification needed to fully understand the attractive forces is achieved. This work identifies prototypical systems that provide the most useful basic information. Whenever possible, prototypes are chosen that contain molecules known or suspected of being active in the Earth's atmosphere, thus providing foundational knowledge for atmospheric science. The direct focus on atmospherically important problems produces basic information needed to rationally evaluate the impact of both natural and anthropogenic changes to the environment. Additional impact is realized in the education of students and postdoctoral fellows who work on these problems. This project continues to grow a broader set of collaborators at Primarily Undergraduate Institutions (PUIs). The ability to collect a data in a short time is conducive to allowing undergraduate students the opportunity to see a project through from beginning to end. Microwave spectroscopy in a supersonic jet is used to determine molecular and electronic structure in small weakly bound complexes. Studies include complexes containing sulfur trioxide, carboxylic acids, sulfuric acid, and/or amines. Special emphasis is placed on systems that are on the brink of chemical reaction. Proton transfer, for example, is one common theme and its study provides a glimpse of the role of solvation in promoting chemical change. Quantum mechanical tunneling, when observed, offers experimental benchmarks with which to challenge theoretical chemical dynamics. Three-dimentional printing is explored as a convenient and inexpensive means of optimizing the design of the supersonic nozzles used to generate the chemical species of interest. The broader impact of this work lies, in part, in its elucidation of the fundamental interactions that govern solvation and determine the properties of matter. The understanding obtained informs fields as diverse as molecular biology and environmental science. Additional impact is derived from the training of graduate, undergraduate, and postdoctoral students that it provides.

在该项目由化学结构，动力学和机制资助的项目中，明尼苏达大学的肯尼斯·R·利奥波德教授对分子之间吸引力的吸引力进行了基本研究。这些力本质上是普遍存在的，他们的研究奠定了我们理解各种化学现象的理解。这项工作是通过创建两个或三个分子的小簇并研究其物理特性来完成的。通过一次仅分组几个分子，可以完全了解吸引力所需的简化。这项工作确定了提供最有用的基本信息的原型系统。只要有可能，选择包含已知或怀疑活跃在地球大气中的分子的原型，从而为大气科学提供基础知识。直接关注大气上重要的问题，会产生所需的基本信息，以合理地评估自然和人为变化对环境的影响。在研究这些问题的学生和博士后研究员的教育中实现了其他影响。该项目继续在主要是本科机构（PUI）的更广泛的合作者。在短时间内收集数据的能力有利于让本科生有机会从头到尾查看项目。超音速射流中的微波光谱用于确定小弱结合复合物中的分子和电子结构。研究包括含有三氧化硫，羧酸，硫酸和/或胺的复合物。特别重点放在化学反应边缘的系统上。例如，质子转移是一个共同的主题，其研究可瞥见溶剂化在促进化学变化中的作用。量子机械隧穿时，请使用实验基准，以挑战理论化学动力学。探索三维印刷是一种优化用于产生感兴趣的化学物种的超音速喷嘴设计的方便且廉价的方法。这项工作的更广泛影响部分在于它阐明了控制溶剂化并确定物质特性的基本相互作用。所获得的理解信息与分子生物学和环境科学一样多样化的领域。额外的影响来自其提供的研究生，本科生和博士后学生的培训。