Developing Reliable Strategies for Hydrogen- and Halogen Bond Driven Supramolecular Synthesis

在大分子、超分子和纳米化学计划的支持下，堪萨斯州立大学化学系的Christer Aakeröy教授将通过确定相对较小的分子如何相互结合来建立基于特定位置的分子间相互作用的通用超分子设计策略。特别是，该团队将(I)设计和合成利用可调的卤键相互作用来构建具有预定基序和化学计量比的超分子和共晶的重复分子；(Ii)确定如何在二元和三元共晶的组装中使氢键和卤键以分级方式并行运行；以及(Iii)建立基于氢键/卤键的合成方法是否可以通过将实验热力学数据与计算的结合能相结合的系统分析来提供信息。化学是一门交流和变化的科学，这些相互关联的过程主要由分子之间的相互作用启动和可逆控制。对这些分子间作用力的更好理解可以细化为多种途径，以改进各种特种化学品的加工、性能和保质期，如药品、营养食品、农用化学品、半导体、染料和含能材料。参与这项研究的学生将获得一个跨学科的基础，这将使他们特别好地为生物、化学和材料科学的交叉领域出现的科学挑战做好准备。研究小组中女性和少数族裔学生的比例很高，预计所有小组成员都将尽可能频繁地出席科学会议并在会上介绍他们的工作，因此，这项研究的结果将通过会议和同行评议的出版物迅速传播。为了进一步扩大外联工作，PI将参与以校园为基础的项目，分别为女高中生和本科少数民族学生提供研究机会。

With the support from the Macromolecular, Supramolecular, and Nanochemistry Program, Professor Christer Aakeröy of the Department of Chemistry at Kansas State University, will establish versatile supramolecular design strategies based on site-specific intermolecular interactions, by determining how relatively small molecules prefer to bind to each other. In particular, the team will (i) design and synthesize ditopic molecules that utilize tunable halogen-bond interactions for constructing supermolecules and co-crystals with pre-determined motifs and stoichiometries; (ii) determine how hydrogen bonds and halogen bonds can be made to operate side-by-side in a hierarchical fashion in the assembly of binary and ternary co-crystals; and (iii) establish whether hydrogen-bond/halogen-bond based synthetic methodologies can be informed by a systematic analysis that integrates experimental thermodynamic data with calculated binding energies.Chemistry is the science of communication and change, and these interrelated processes are primarily initiated and controlled by reversible interactions between molecules. A better understanding of these inter-molecular forces can be refined into versatile pathways for improving processing, performance and shelf-life of a wide range of specialty chemicals such as pharmaceuticals, nutraceuticals, agrochemicals, semiconductors, dyes, and energetic materials. Students who participate in this research will obtain an interdisciplinary foundation that will prepare them particularly well for scientific challenges that arise at intersections of biology, chemistry, and materials science. The research team contains a high proportion of women and minority students, and all group members are expected to attend and present their work at scientific meetings as frequently as possible, and results from this research will therefore be disseminated quickly via conferences and peer-reviewed publications. To further broaden outreach efforts, the PI will participate in campus-based programs that specifically offer research opportunities for female high school students and undergraduate minority students, respectively.