Molecular Networks: Bonding and Long-Range Interactions in Anionic Environments

分子网络：阴离子环境中的键合和长程相互作用

• 批准号: 2153986
• 负责人: Andrei Sanov
• 金额: $ 47.67万
• 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: 2022
• 资助国家: 美国
• 起止时间: 2022-08-15 至 2025-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2153986&HistoricalAwards=false
• 关键词: Molecular; Networks; Bonding; Long; Range

With support from the Chemical Structure, Dynamics and Mechanisms-A (CSDM-A) program of the Chemistry Division, Professor Andrei Sanov and his team at the University of Arizona will study the binding of electrons to molecules and the cooperative interactions induced by the addition of excess electrons to extended molecular networks. Such interactions are ubiquitous in environmental and biological chemistry and play defining roles in shaping our world. By capturing laser-generated images of the electrons, the project aims to attain a unified molecular/supramolecular view of the essence of chemistry: the behavior of electrons in stable molecules and in systems undergoing chemical change. Professor Sanov will develop educational activities inspired by this research, placing emphasis on science literacy and math-intensive education at the introductory and advanced curriculum levels. These activities will include hands-on research exposure and modeling projects that integrate research elements into the general chemistry, mathematical physics, and physical chemistry coursework.This project in the Sanov laboratory at the University of Arizona will focus on chemical interactions in cluster anions, with an emphasis on charge delocalization and the interplay between covalent and noncovalent forces. Since describing a complex system must start with understanding its building blocks, a two-pronged approach is to be used. First, the intramolecular covalent bonding will be examined, including the effects of interactions with the surroundings on the intramolecular bonding structures. Second, the cooperative effects in molecular networks controlled by long-range covalent and noncovalent forces will be targeted. The synergy between the two prongs is important, for the first is aimed at the building blocks of chemical matter, while the second considers how they fit together in larger structures, transcending the molecular view. The project will utilize photoelectron imaging spectroscopy in conjunction with theoretical modeling. The photoelectron spectra and angular distributions will be used to characterize the chemical bonding and inter-molecular forces in cluster anions. The work will advance from stable bonds to radical and diradical interactions in non-equilibrium transient species, and to weak covalent interactions and solvation forces in clusters and larger molecular networks. The results will be interpreted with the help of electronic-structure calculations. The broader impacts include potential societal benefits from increased knowledge of the structures and thermochemistry of reactive intermediates and an improved understanding of the general mechanisms of chemical bonding, charge-sharing, and reactivity.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.

在化学部的化学结构，动力学和机制-A（CSDM-A）计划的支持下，Andrei Sanov教授及其亚利桑那大学的团队将研究电子与分子与分子的结合以及由多余的电子添加到扩展的分子网络引起的合作相互作用。这种相互作用在环境和生物化学中无处不在，并在塑造我们的世界中扮演着定义角色。通过捕获电子的激光产生的图像，该项目旨在获得化学本质的统一分子/超分子视图：稳定分子中电子的行为以及在化学变化的系统中。 Sanov教授将开展受这项研究启发的教育活动，重点放在介绍性和高级课程水平上，将科学素养和数学密集型教育放在首位。这些活动将包括动手研究暴露和建模项目，这些项目将研究元素整合到一般化学，数学物理和物理化学课程中。亚利桑那大学萨诺夫实验室的项目将重点关注集群阴离子中的化学相互作用，重点是电荷分离式化以及与共价和非核和非核代价之间的相互作用。由于描述复杂的系统必须从了解其构建块开始，因此将使用两种义务的方法。首先，将检查分子内共价键合，包括与周围环境对分子内结合结构的相互作用的影响。其次，将针对由远程共价和非共价力控制的分子网络中的合作效应。两个插脚之间的协同作用很重要，因为第一个针对化学物质的组成部分，而第二个则考虑它们如何在较大的结构中结合在一起，从而超越了分子视图。该项目将与理论建模一起利用光电子成像光谱。光电子光谱和角分布将用于表征簇阴离子中的化学键和分子间力。这项工作将从稳定的键到非平衡瞬态物种中的自由基和脏话相互作用，再到群集和较大的分子网络中的弱共价相互作用和溶剂化力。结果将在电子结构计算的帮助下进行解释。更广泛的影响包括增加对反应性中间体结构和热化学知识的潜在社会益处，以及对化学键合，电荷共享和反应性的一般机制的一般机制的提高理解。该奖项反映了NSF的法定任务，并被认为是通过该基金会的知识分子优点和广泛的影响来评估的。

项目成果

Photoelectron Spectra of Hot Polyatomic Ions: A Statistical Treatment of Phenide

热多原子离子的光电子能谱：Phenide 的统计处理

• DOI: 10.1021/acs.jpca.2c07361
• 发表时间: 2022
• 期刊: The Journal of Physical Chemistry A
• 作者: Ru, Beverly;Sanov, Andrei
• 通讯作者: Sanov, Andrei

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