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

在化学系大分子，超分子和纳米化学项目的支持下，南卡罗来纳州大学的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（NCI）的项目。 使用计算分析和实验相结合，本研究的目的是解决这些NCI的起源和稳定性趋势的基本问题。 研究结果将有助于开发用于药物设计、材料工程和催化等实际应用的预测模型。 除了对研究生进行研究培训外，该项目还将为本科生，特别是地方本科院校的女生提供研究机会。 在该奖项下，南卡罗来纳州大学的Ken Shimizu教授和他的研究生和本科生团队将测量和研究弱NCI，包括n到σ-空穴相互作用，磷属元素，硫属元素和卤素键的相互作用，以及溶液中有机疏溶剂和分散体的相互作用。 该方法包括设计基于N-苯基亚胺的分子天平和分子转子，以准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。实验研究将辅之以计算机建模，以确定和评估潜在组件的大小。 溶液中的分子识别是化学的核心。这些研究预计将提供弱非共价相互作用的基本信息，必须考虑到精确设计系统，以实现有效的分子识别在广泛的应用范围。该奖项反映了NSF的法定使命，并已被认为是值得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的支持。

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.