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Chemical bonding via anion photoelectron imaging spectroscopy

通过阴离子光电子成像光谱进行化学键合

基本信息

批准号：
1664732
负责人：
Andrei Sanov
金额：
$ 41.32万
依托单位：
University of Arizona
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-07-15 至 2022-06-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1664732&HistoricalAwards=false
关键词：
Chemical bonding via anion photoelectron

项目摘要

In this project funded by the Chemical Structure, Dynamics and Mechanisms -A(CSDM-A) program of the Chemistry Division, Professor Andrei Sanov at the University of Arizona is using sophisticated laser techniques combined with a technique called photoelectron imaging to study chemical bonding. This research targets isolated molecules, as well as molecules undergoing chemical change or interacting with neighboring species. The broad objective is to uncover the principles and mechanisms by which all chemical matter binds together in progressively larger systems: from atoms to molecules, from molecules to molecular clusters and macromolecules, from monomers to polymers, and beyond. The nature of chemical bonding is defined by electrons and it is their behavior that controls the outcomes of chemical reactions. By capturing images of electrons ejected from molecular anions (molecules with an extra electron) interacting with laser light, Professor Sanov and his research group identify the fundamental interactions involved in the formation and dissociation of chemical bonds. This research defines a pedagogical framework for introducing students to quantum concepts. The program provides continuing training for undergraduate and graduate students, preparing them for advanced careers in academia, government labs, and industry. Quantum concepts have relevance to careers in computing, sensing, and cybersecurity. Prof. Sanov is continuing to develop photoelectron imaging (which he also refers to as "quantum photography") as a teaching tool for quantum concepts.The project focuses primarily on transient species, such as radical and diradical reactive intermediates, as well as complex reactive pathways involving several electronic states and/or spin-forbidden transitions. Examples of the specific systems studied include transient diradicals and the radical species of organic heterocyclics with important roles in atmospheric chemistry and combustion processes. In the experiments, the radical and diradical species are accessed by photodetaching electrons from the corresponding molecular anions. The freed electrons carry information about both the initial state of the anion and the final state of the resultant neutral molecule. This information is recorded spectroscopically, by imaging the photodetached electron distributions, generated in interactions of the mass-selected target anions with visible or ultraviolet laser pulses. Additional structural and dynamical insights are obtained from the quantum-state distributions of the nascent products observed in photodissociation reactions and in interactions of anions with solvent molecules. The results are interpreted with the help of electronic-structure calculations, enabling a comparison of observed quantum states with theoretical models. The broader impacts of this work include potential societal benefits resulting from increased knowledge of the structures and thermochemistry of reactive intermediates and an improved understanding of the general mechanisms of chemical bonding and reactivity. The project provides opportunities for the training of students in the design, construction, and operation of advanced instrumentation and complex theoretical analyses.

在这个由化学部化学结构，动力学和机制-A（CSDM-A）计划资助的项目中，亚利桑那大学的Andrei Sanov教授正在使用复杂的激光技术与称为光电子成像的技术相结合来研究化学键的形成。这项研究的目标是孤立的分子，以及正在发生化学变化或与邻近物种相互作用的分子。其广泛的目标是揭示所有化学物质在逐渐变大的系统中结合在一起的基本原理和机制：从原子到分子团簇，从分子到分子簇和大分子，从单体到聚合物，等等。化学键的性质是由电子定义的，正是它们的行为控制着化学反应的结果。通过捕捉从分子阴离子（具有额外电子的分子）与激光相互作用中射出的电子的图像，Sanov教授和他的研究小组确定了化学键形成和解离中涉及的基本相互作用。这项研究定义了一个教学框架，向学生介绍量子概念。该计划为本科生和研究生提供继续培训，为他们在学术界，政府实验室和工业界的高级职业做好准备。量子概念与计算、传感和网络安全领域的职业相关。Sanov教授正在继续开发光电子成像（他也称之为“量子摄影”）作为量子概念的教学工具。该项目主要关注瞬态物种，如自由基和双自由基反应中间体，以及涉及多个电子态和/或自旋禁戒跃迁的复杂反应途径。研究的具体系统的例子包括瞬态双自由基和自由基物种的有机杂环在大气化学和燃烧过程中的重要作用。在实验中，自由基和双自由基物种是通过从相应的分子阴离子中光分离电子来获得的。自由电子携带着关于阴离子初始状态和最终中性分子状态的信息。该信息被记录在光谱上，通过成像的光分离的电子分布，产生的质量选择的目标阴离子与可见光或紫外激光脉冲的相互作用。从光解离反应和阴离子与溶剂分子的相互作用中观察到的新生产物的量子态分布获得了额外的结构和动力学见解。结果解释的帮助下，电子结构计算，使观察到的量子态与理论模型的比较。这项工作的更广泛的影响，包括潜在的社会效益所产生的增加知识的结构和热化学的反应性中间体和化学键合和反应性的一般机制的理解。该项目为学生提供了设计，建造和操作先进仪器和复杂理论分析的培训机会。

项目成果

期刊论文数量（9）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

The quest to uncover the nature of benzonitrile anion

DOI：
10.1039/c9cp06484b
发表时间：
2020-03-07
期刊：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
影响因子：
3.3
作者：
Gulania, Sahil;Jagau, Thomas-C.;Krylov, Anna I.
通讯作者：
Krylov, Anna I.

Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion

一氧化硫阴离子光电子角分布的偶极效应

DOI：
10.1039/d2cp03337b
发表时间：
2022
期刊：
Physical Chemistry Chemical Physics
影响因子：
3.3
作者：
Ru, Beverly;Hart, C. Annie;Mabbs, Richard;Gozem, Samer;Krylov, Anna I.;Sanov, Andrei
通讯作者：
Sanov, Andrei

Photoelectron angular distributions in photodetachment from polarised d -like states: the case of HO 2 −

偏振 d 态光脱离中的光电子角分布：HO 2 的情况 —