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.

在化学系化学结构、动力学和机理-A（CSDM-A）项目的支持下，亚利桑那大学的Andrei Sanov教授和他的团队将研究电子与分子的结合以及由加成引起的协同相互作用将多余的电子转移到扩展的分子网络中。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发挥着决定性作用。通过捕获激光生成的电子图像，该项目旨在获得化学本质的统一分子/超分子视图：电子在稳定分子和经历化学变化的系统中的行为。萨诺夫教授将受这项研究的启发，开展教育活动，重点关注入门和高级课程级别的科学素养和数学强化教育。这些活动将包括实践研究接触和建模项目，将研究元素整合到普通化学、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这个项目将重点研究簇阴离子中的化学相互作用，强调电荷离域以及共价力和非共价力之间的相互作用。由于描述复杂系统必须从理解其构建模块开始，因此需要使用双管齐下的方法。首先，将检查分子内共价键合，包括与周围环境的相互作用对分子内键合结构的影响。其次，将针对由远程共价和非共价力控制的分子网络中的协同效应。两个分支之间的协同作用非常重要，因为第一个分支的目标是化学物质的构建模块，而第二个分支则考虑它们如何在更大的结构中组合在一起，超越分子的观点。该项目将利用光电子成像光谱与理论建模相结合。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推进到非平衡瞬态物种中的自由基和双自由基相互作用，以及簇和更大分子网络中的弱共价相互作用和溶剂化力。结果将借助电子结构计算来解释。更广泛的影响包括通过增加对反应中间体的结构和热化学的了解以及更好地了解化学键合、电荷共享和反应性的一般机制而带来的潜在社会效益。该奖项反映了 NSF 的法定使命，并被认为值得支持通过使用基金会的智力优点和更广泛的影响审查标准进行评估。

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