RUI: Investigating the Covalency of Intermolecular Interactions and its Effect on the Properties of Supramolecular Complexes.

RUI：研究分子间相互作用的共价性及其对超分子复合物性质的影响。

• 批准号: 2404011
• 负责人: Sergiy Rosokha
• 金额: $ 35.03万
• 依托单位: Ball State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2024
• 资助国家: 美国
• 起止时间: 2024-08-01 至 2027-07-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2404011&HistoricalAwards=false
• 关键词: RUI; Investigating; Covalency; Intermolecular; Interactions

With the support of the Macromolecular, Supramolecular and Nanochemistry (MSN) Program in the Division of Chemistry, Sergiy Rosokha of Ball State University will study the nature of supramolecular interactions such as anion-pi, halogen and chalcogen bondings, interactions that have piqued the interest of chemists over the last two decades. Using a combination of experimental measurements and computational analysis, Dr. Rosokha and his students will determine the contribution of covalent interactions to these bonding interactions. These studies aim to contribute to the development of the concept of chemical bonding and facilitate applications of these supramolecular interactions for molecular recognition and interpretation of environmental processes. Participation in cutting-edge research projects will provide a diverse group of undergraduate students in a primarily undergraduate institution with a hands-on experience in a variety of modern experimental and computational techniques and help prepare them for careers in science. The project will build on a recent finding by Dr. Rosokha and his collaborators of the continuum between intermolecular interactions contributing to the covalent bond in halogen and chalcogen-bonded systems. In this project, the Rosokha group will prepare anion-pi, halogen-, and chalcogen-bonded complexes in which the strength of bonding will be modulated in a wide range by the judicious choice of the interacting species. The scrutiny of the UV-Vis absorbance, NMR (nuclear magnetic resonance), EPR (electron paramagnetic resonance), FT-IR (Fourier transform infrared) spectra and X-ray structures of these associations together with quantum-chemical computations (energy decomposition analysis, quantum theory of atoms in molecules, bond order indices, etc.) will be undertaken to quantify a covalent component in the supramolecular bonding. In addition to establishing factors that control the contribution of covalency and its variation along the continuum from weak intermolecular complexes to fully-developed covalent bonds, this research aims to clarify the effects of covalent components on the properties of the supramolecular complexes and on the chemical transformations involving these associations, paving the way to more efficient applications of these interactions.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.

在化学系高分子、超分子和纳米化学 (MSN) 项目的支持下，鲍尔州立大学的 Sergiy Rosokha 将研究超分子相互作用的性质，例如阴离子-pi、卤素和硫族键合，这些相互作用引起了人们的兴趣过去二十年的化学家。 Rosokha 博士和他的学生将结合实验测量和计算分析，确定共价相互作用对这些键合相互作用的贡献。这些研究旨在促进化学键概念的发展，并促进这些超分子相互作用在分子识别和环境过程解释中的应用。参与尖端研究项目将为主要本科院校的多元化本科生提供各种现代实验和计算技术的实践经验，并帮助他们为科学职业做好准备。该项目将建立在 Rosokha 博士及其合作者最近的一项发现的基础上，该发现涉及卤素和硫族键合系统中分子间相互作用之间的连续性，从而形成共价键。在该项目中，Rosokha 小组将制备阴离子-π、卤素-和硫族键合复合物，其中键合强度将通过明智地选择相互作用的物质而在很宽的范围内调节。对这些关联的 UV-Vis 吸光度、NMR（核磁共振）、EPR（电子顺磁共振）、FT-IR（傅立叶变换红外）光谱和 X 射线结构以及量子化学计算（能量分解分析）进行仔细检查、分子中原子的量子理论、键序指数等）将被用来量化超分子键合中的共价成分。 除了建立控制共价贡献及其从弱分子间复合物到完全发展的共价键的连续体变化的因素之外，本研究还旨在阐明共价成分对超分子复合物性质和化学转化的影响该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。