Development of Molecular Devices for the Study of Emerging Non-Covalent Interactions

在化学学部大分子、超分子和纳米化学项目的支持下，南卡罗来纳大学的Ken Shimizu教授将领导一个研究和量化溶液中弱非共价相互作用（NCIs）的项目。本研究采用计算分析和实验相结合的方法，旨在解决这些NCIs的起源和稳定性趋势的基本问题。这些结果将有助于药物设计、材料工程和催化等实际应用的预测模型的发展。除了为研究生提供研究训练外，本计划亦会为本科生，特别是本地本科院校的女学生提供研究机会。支持有机化学学生在线教育资源的开发。根据该奖项，南卡罗来纳大学的Ken Shimizu教授和他的研究生和本科生团队将测量和研究弱NCIs，包括n - sigma-hole相互作用，烟原，硫原和卤素键相互作用，以及溶液中的有机疏溶剂和分散相互作用。该方法包括设计基于n -苯胺的分子平衡和分子转子，以精确测量相互作用强度及其对热力学平衡和动力学过程的影响。实验研究将通过计算模型加以补充，以确定和评估潜在成分的大小。溶液中的分子识别是化学的核心。这些研究有望提供弱非共价相互作用的基本信息，这些信息必须考虑到准确设计系统以实现广泛应用的有效分子识别。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。

With the support of the Macromolecular, Supramolecular and Nanochemistry Program in the Division of Chemistry, Professor Ken Shimizu of the University of South Carolina will lead a project to study and quantify weak non-covalent interactions (NCIs) in solution. Using a combination of computational analyses and experiments, this research aims to address fundamental questions about the origins and stability trends of these NCIs. The results will contribute to the development of predictive models for practical applications such as drug design, materials engineering, and catalysis. In addition to research training of graduate students, this project will provide research opportunity to undergraduate students, in particular female students at local undergraduate institutions. The development of online educational resources for organic chemistry students will also be supported.Under this award, Professor Ken Shimizu of the University of South Carolina and his team of graduate and undergraduate students will measure and study weak NCIs, including n to sigma-hole interactions, pnictogen, chalcogen, and halogen bonding interactions, as well as organic solvophobic and dispersion interactions in solution. The approach involves designing N-phenylimide-based molecular balances and molecular rotors to accurately measure the interaction strengths and their effects on thermodynamic equilibria and kinetic processes. The experimental studies will be complemented by computational modeling to identify and assess the magnitude of the underlying components. Molecular recognition in solution lies at the heart of chemistry. These studies are expected to provide fundamental information on weak non-covalent interactions that must be taken into account to accurately design systems to achieve effective molecular recognition across a wide range of applications.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.