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.

在化学划分中的大分子，超分子和纳米化学（MSN）计划的支持下，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，卤素和chalcent键，与过去两个成年的化学家相互作用。 Rosokha博士和他的学生结合了实验测量和计算分析的结合，将确定共价相互作用对这些键相互作用的贡献。这些研究旨在为化学键合概念的发展做出贡献，并促进这些超分子相互作用在分子识别和对环境过程的解释中的应用。参与尖端研究项目将为主要的本科机构提供多样化的本科生，在各种现代实验和计算技术方面具有动手经验，并帮助他们为科学的职业做好准备。该项目将基于Rookha博士最近的发现及其在分子间相互作用之间的合作者，这有助于卤素和chalcogen键入系统的共价键。在这个项目中，Rosokha组将准备阴离子，卤素和chalcogen键合复合物，其中键合的强度将通过对相互作用物种的明智选择在广泛的范围内调节。 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超分子键合。 除了建立控制共价及其沿着从弱分子间复合物到完全发达的共价键变化的因素外，这项研究旨在阐明共价组件对超分子复合物的性能的影响以及对这些相关性的相互作用，从而涉及这些相互作用的方式，从法定任务，并被认为是值得通过基金会的智力优点和更广泛影响的审查标准来评估的值得支持的。