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

在化学系化学结构，动力学和机制-A（CSDM-A）计划的支持下，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通过向扩展的分子网络添加过量电子而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/超分子观点：稳定分子和经历化学变化的系统中电子的行为。Sanov教授将在这项研究的启发下开展教育活动，重点放在入门和高级课程水平的科学素养和数学密集型教育上。这些活动将包括动手研究曝光和建模项目，将研究元素融入普通化学，数学物理和物理化学课程。亚利桑那大学Sanov实验室的这个项目将专注于簇阴离子中的化学相互作用，重点是电荷离域以及共价力和非共价力之间的相互作用。由于描述一个复杂的系统必须从理解其组成部分开始，因此要使用双管齐下的方法。首先，分子内共价键将被检查，包括与周围环境的相互作用对分子内键合结构的影响。第二，在长程共价和非共价力控制的分子网络中的协同效应将成为目标。这两个分支之间的协同作用很重要，因为第一个分支针对的是化学物质的构建模块，而第二个分支考虑的是它们如何在更大的结构中结合在一起，超越了分子的观点。该项目将利用光电子成像光谱与理论建模相结合。光电子能谱和角分布将被用来表征团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，以及簇和较大分子网络中的弱共价相互作用和溶剂化力。结果将解释与电子结构计算的帮助下。更广泛的影响包括增加对反应中间体的结构和热化学的知识以及对化学键合、电荷共享和反应性的一般机制的更好理解所带来的潜在社会效益。该奖项反映了NSF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。

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.