CAREER: Controlling Supramolecular Self-Assembly of Planar and Curved Polycyclic Aromatic Systems

在这个由化学学部大分子、超分子和纳米化学项目支持的CAREER项目中，德克萨斯农工大学的Steven E. Wheeler教授和他的学生正在研究取代基和杂原子对涉及平面和弯曲多环分子的pi堆叠相互作用的影响，发展对这些因素的全面理解，并设计出利用这些影响来控制超分子组装的方法。这些研究是在有机电子材料的背景下进行的，对分子间非共价相互作用的精确控制对于实现高载流子迁移率至关重要。预测具有理想性质和新型超分子结构的分子体系将由实验合作者合成和表征。精确控制固态中单个分子的排列是开发下一代有机电子材料的基础。提出的研究旨在揭示控制分子间相互作用的因素，以设计新型电子材料。所提议的工作的教育部分集中在本科生和研究生参与计算化学研究，并将计算化学纳入本科化学课程。此外，该职业奖通过开发直观的分子建模应用程序（immersion），为本科生打开了计算化学的大门。

In this CAREER project, supported by the Macromolecular, Supramolecular, and Nanochemistry Program of the Chemistry Division, Prof. Steven E. Wheeler of Texas A&M University and his students are studying the impact of substituents and heteroatoms on pi-stacking interactions involving planar and curved polycyclic molecules, developing a comprehensive understanding of these factors, and devising ways to harness these effects to control supramolecular assembly. These studies are being carried out in the context of organic electronic materials, for which the precise control of intermolecular non-covalent interactions is vital to achieve high charge carrier mobilities. Molecular systems predicted to exhibit desirable properties and novel supramolecular structures will be synthesized and characterized by experimental collaborators. Precisely controlling the arrangement of individual molecules in the solid state is fundamental to the development of next-generation organic electronic materials. The proposed research aims to unravel the factors that control intermolecular interactions in order to design novel electronic materials. The educational component of the proposed work centers on the involvement of undergraduate and graduate students in computational chemistry research and the incorporation of computational chemistry into the undergraduate chemistry curriculum. In addition, this CAREER award is opening the doors to computational chemistry for undergraduate students through the development of an intuitive molecular modeling application (IMMERSE).