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

在大分子、超分子和纳米化学项目的支持下，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倾向于相互结合，建立基于位点特异性分子间相互作用的多功能超分子设计策略。特别是，该团队将(i)设计和合成利用可调卤素键相互作用来构建具有预定基序和化学计量学的超分子和共晶体的双取向分子；（ii）确定如何使氢键和卤素键在二元和三元共晶的组装中以分层方式并排操作；（iii）确定基于氢键/卤素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。化学是关于交流和变化的科学，这些相互关联的过程主要是由分子之间可逆的相互作用发起和控制的。对这些分子间作用力的更好理解可以提炼成多种途径，以改善各种特殊化学品的加工、性能和保质期，如药品、营养药品、农用化学品、半导体、染料和高能材料。参与本研究的学生将获得跨学科的基础知识，这将使他们为生物学、化学和材料科学交叉领域出现的科学挑战做好准备。研究团队中女性和少数民族学生的比例很高，所有小组成员都应尽可能频繁地参加科学会议并展示他们的工作，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.