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.

在该项目由化学结构动力学和机制-A（CSDM-A）计划资助的项目中，里士满大学的Kelling Donald教授正在使用理论方法来了解化学系统中分子之间的相互作用，而这些分子在特别弱相互作用的情况下很重要。在现代化学中众所周知，原子和分子可以以非常强大的方式相互作用，以形成新的化合物，并且以薄弱的方式可以更容易逆转或破坏。但是，对于后一种情况，即使相互作用相对较弱，它们也可能非常重要。薄弱的相互作用使壁虎可以攀登墙壁，并在自然界和研究实验室中具有其他明显的影响。该项目调查了弱相互作用至关重要的化学系统类别。这样的系统包括金属卤化物类的化合物，在某些情况下，在某些情况下，形成了稳定相互作用稳定的固体，但在其他情况下却不是。该项目专门用于阐明为什么在某些情况下仅通过弱相互作用将某些金属卤化物的固体保存在一起，但是这些弱相互作用被其他金属卤化物中更强大的力所取代。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过渡到牢固的化学键合，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学士后的学生参与教师指导的研究，并为研究经历提供来自潜水员背景的高中生，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（UR Richmond）的既有纽带的指导下，这项项目都可以在里士德大学（University of Richmond of Richmond）的指导下进行过渡现象的纽带，以实现过渡性现象的纽带。二氟化物，在寡聚过程中从弱范德华型键合簇键合到极性共价间间键，最终会收敛于离子固体结构。这些研究旨在阐明这种现象的基本基础和进化，在该现象中存在于其他重型主要基团和D块金属的卤化物，氢化物和氧化物中。唐纳德组还将研究相对论效应在这些现象中的作用。这里正在检查的另一类弱相互作用是卤素键合和其他所谓的Sigma孔相互作用，这些相互作用继续在生物学和有机甲层的晶体工程中实施。这项工作的一个目标是提高对有机和无机卤化现象的理解，以及在诸如磁通有机和潜在的风向环化合物等系统中的其他异常键合模式。唐纳德教授的本科生将执行大多数拟议的工作，来自潜水员背景的高中生将参加由唐纳德教授设计的研究/指导计划，该计划将着重于吸引人数不足的小组的高中生和潜在的第一代大学学生在（i）在UR上进行的研究实验室和（ii）竞争者（ii）的竞争者（II）的竞争者（II），（II）的竞争力，II）夏季研究奖学金。该奖项反映了NSF的法定使命，并通过使用基金会的知识分子优点和更广泛的影响审查标准来评估被认为是珍贵的支持。