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RUI: Theoretical Studies of Non-Covalent Interactions and Chemical Bonding Transitions Across Phases in Inorganic Systems, and Investigations of Other Modes of Weak Bonding

RUI：无机体系中非共价相互作用和跨相化学键转变的理论研究，以及其他弱键合模式的研究

基本信息

批准号：
2055119
负责人：
Kelling Donald
金额：
$ 37.61万
依托单位：
University of Richmond
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-05-01 至 2025-04-30
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2055119&HistoricalAwards=false
关键词：
RUI Theoretical Studies Non Covalent

项目摘要

In this project funded by the Chemical Structure Dynamics and Mechanisms-A (CSDM-A) program of the Chemistry Division, Professor Kelling Donald of the University of Richmond is using theoretical methods to understand the interactions between molecules in chemical systems where particularly weak interactions are important. It is well-known in modern chemistry that atoms and molecules can interact with each other in very strong ways to form new compounds and in weak ways that can be more readily reversed or disrupted. For the latter case, however, even though the interactions are relatively weak, they can be very important. Weak interactions allow geckos to climb walls, for instance, and have other demonstrable effects in nature, and in research laboratories. This project investigates classes of chemical systems where weak interactions are crucial. Such systems include compounds of the metal halide class that form solids stabilized by weak interactions, in some cases, but not in other cases. The project is dedicated in part to elucidating why the solids of some metal halides are held together only by weak interactions in certain cases, but those weak interactions are overtaken by much more powerful forces in other metal halides. The focus is on using mathematical and computational tools to further our understanding of how weak interactions transition to strong chemical bonding and, in turn, to better predict new and interesting materials properties. This project will engage undergraduates and post-baccalaureate students in faculty-guided research and provide high school students from diverse backgrounds with mentored research experiences, and help them to acquire academic skills that are crucial for success in college.This project under the guidance of Professor Kelling Donald at the University of Richmond (UR) aims to rationalize the bonding transition phenomenon in which chemical systems such as the binary dihalide mercury difluoride, move during the oligomerization process from weak van der Waals-type bonding in clusters to polar covalent inter-monomer bonding, eventually converging upon an ionic solid structure. These studies are aimed at elucidating the fundamental basis and the evolution of this phenomenon where it exists among the halides, hydrides, and oxides of other heavy main group and d-block metals. The Donald group will also examine the role of relativistic effects in these phenomena. Another class of weak interactions under examination here is halogen bonding and other so-called sigma hole interactions, which continue to be implicated in biology and in the crystal engineering of organohalides. A goal in this work is to advance understanding of that phenomenon for organic and inorganic halides, and other unusual bonding modes in systems such as fluxional organometallic and potential ouroboric ring compounds. Professor Donald’s undergraduate students will perform the majority of the proposed work, and high school students from diverse backgrounds will participate in a research/mentoring program devised by Professor Donald, which will focus on attracting high school juniors from underrepresented groups and potential first-generation college students for (i) hands-on activities in research labs at UR, (ii) direct discussions with UR professionals on study skills, stress management, and other key competencies, and (iii) summer research fellowships.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.

在这个由化学部门化学结构动力学和机制- a （CSDM-A）项目资助的项目中，里士满大学的Kelling Donald教授使用理论方法来理解化学系统中分子之间的相互作用，其中特别弱的相互作用是重要的。在现代化学中，原子和分子之间的相互作用是众所周知的，它们可以以非常强烈的方式形成新的化合物，也可以以更容易逆转或破坏的微弱方式相互作用。然而，对于后一种情况，尽管相互作用相对较弱，但它们可能非常重要。例如，弱相互作用使壁虎能够爬墙，并在自然界和研究实验室中具有其他可证明的效果。这个项目研究了弱相互作用至关重要的化学系统。这类系统包括金属卤化物类化合物，它们在某些情况下形成由弱相互作用稳定的固体，但在其他情况下则不然。该项目部分致力于阐明为什么某些金属卤化物的固体在某些情况下只能通过弱相互作用结合在一起，但这些弱相互作用在其他金属卤化物中被更强大的力所取代。重点是使用数学和计算工具来进一步了解弱相互作用如何转变为强化学键，进而更好地预测新的和有趣的材料特性。该项目将吸引本科生和研究生参与教师指导的研究，并为来自不同背景的高中生提供指导研究经验，并帮助他们获得对大学成功至关重要的学术技能。在里士满大学（University of Richmond， UR）的Kelling Donald教授的指导下，该项目旨在理顺化学系统（如二卤化物二氟化汞）在寡聚化过程中从簇中的弱范德华式键转变为极性共价单体间键，最终会聚为离子固体结构的键转变现象。这些研究的目的是阐明这种现象的基本基础和演变，这种现象存在于其他重主族和d块金属的卤化物、氢化物和氧化物中。唐纳德小组还将研究相对论效应在这些现象中的作用。这里要研究的另一类弱相互作用是卤素键和其他所谓的sigma空穴相互作用，它们继续与生物学和有机卤化物的晶体工程有关。这项工作的目标是促进对有机和无机卤化物现象的理解，以及系统中其他不寻常的键合模式，如流动有机金属和潜在的硼环化合物。唐纳德教授的本科生将完成大部分的工作，来自不同背景的高中生将参加唐纳德教授设计的研究/指导计划，该计划将重点吸引来自代表性不足群体的高中生和潜在的第一代大学生(i)在大学的研究实验室进行实践活动，（ii）与大学的专业人员直接讨论学习技巧，压力管理，以及其他关键能力，以及（iii）夏季研究奖学金。该奖项反映了美国国家科学基金会的法定使命，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。