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).
