Collaborative Research: RUI: Controlling Arylene Ethynylene Structure and Function

科学家可以通过战略性地设计构成材料的化学成分，赋予材料理想的特性，如柔韧性或导电能力。在这项工作中，最重要的考虑因素之一是材料中的化学成分如何相互作用。威斯康星大学史蒂文斯角分校（UWSP）的Bowling和Speetzen研究小组与密苏里州立大学的Bosch研究小组合作，研究新的有机化合物，旨在增加对材料中重要化学相互作用的理解。他们的研究还探索了实现理想性能的新策略。Speetzen研究小组的计算不仅有助于解释实验结果，而且还为新化学结构的设计提供了信息。在这些研究中开发的策略为创造具有增强电子传输能力的材料提供了基础，有可能导致改进下一代器件，如薄膜晶体管或发光二极管。负责这项研究的本科生将获得合成、纯化和表征新化学结构的专业知识。他们还深入了解了如何利用基本的化学力量来开发商业上有用的材料。这种动手技能和化学观点的结合为他们在化学工业的职业生涯或在研究生院的进一步研究做好了准备。这项合作研究的目标分子被归类为芳炔炔（AEs），因为它们具有交替的炔和芳香环。ae的吸引力不仅在于其共轭性和刚性，还在于连接炔和芳环的单键周围相对自由的旋转提供了一系列独特的分子内吸引力或超分子结构。Bowling小组实验室设计的分子利用刚性声发射结构以可预测的排列堆叠的趋势，以研究富电子和贫电子芳香环之间的电荷转移（CT）。通过在单个声发射化合物中安装富电子和贫电子单元，研究了类似的CT行为。AE主链的旋转提供了CT有利构象和CT不利构象的途径，这为利用CT作为组织驱动力和开发分子开关提供了机会。该项目还试图通过六方AE配体的过渡金属配位，以及利用氧原键来组装超分子金字塔或双金字塔，从而实现AE在超分子结构中发挥作用的潜力，这些超分子金字塔或双金字塔有可能作为特定客体分子的笼子。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。

Scientists can impart desirable properties, such as flexibility or the ability to conduct electricity, into materials through strategic design of the chemical components that make up the materials. One of the most important considerations in this endeavor is how the chemical components within a material interact with each other. The Bowling and Speetzen research groups at the University of Wisconsin-Stevens Point (UWSP) collaborate with the Bosch group at the Missouri State University to study new organic compounds designed that increase understanding of important chemical interactions in materials. Their research also explores new strategies for achieving desirable properties. Calculations from the Speetzen research group not only help with interpretation of experimental results but also inform the design of new chemical structures. The strategies developed in these studies provide a foundation for creating materials that have enhanced electron transport capabilities, potentially leading to improved next-generation devices, such as thin-film transistors or light-emitting diodes. The undergraduate students responsible for this research gain expertise synthesizing, purifying, and characterizing novel chemical structures. They also gain insight into how fundamental chemical forces can be used to develop commercially useful materials. This combination of hands-on skills and chemical perspective prepares them well for careers in chemical industry or further studies in graduate school. The molecules targeted in this collaborative study are classified as arylene ethynylenes (AEs) as they have alternating alkynes and aromatic rings throughout. AEs are attractive not only for their conjugation and rigidity, but also because the relatively free rotation around the single bonds linking alkynes and aromatic rings provides access to an array of unique intramolecular attractions or supramolecular structures. Molecules designed in the Bowling group laboratories utilize the tendency of rigid AE structures to stack in predictable arrangements in order to study charge transfer (CT) between electron-rich and electron-poor aromatic rings. Similar CT behavior is studied by installing electron-rich and electron-poor units within a single AE compound. Rotation of the AE backbone offers access to both CT-favorable and CT-unfavorable conformations, which provides insight into using CT as an organizational driving force and an opportunity for development of molecular switches. This project also seeks to realize the potential for AEs to function in supramolecular structures through the transition metal coordination of a hexagonal AE ligand and by using pnictogen bonding to assemble supramolecular pyramids or bipyramids that have the potential to serve as cages for specific guest molecules.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.