RUI: Investigating the Covalency of Intermolecular Interactions and its Effect on the Properties of Supramolecular Complexes.

Ball State University, Muncie IN

Investigators

Abstract

With the support of the Macromolecular, Supramolecular and Nanochemistry (MSN) Program in the Division of Chemistry, Sergiy Rosokha of Ball State University will study the nature of supramolecular interactions such as anion-pi, halogen and chalcogen bondings, interactions that have piqued the interest of chemists over the last two decades. Using a combination of experimental measurements and computational analysis, Dr. Rosokha and his students will determine the contribution of covalent interactions to these bonding interactions. These studies aim to contribute to the development of the concept of chemical bonding and facilitate applications of these supramolecular interactions for molecular recognition and interpretation of environmental processes. Participation in cutting-edge research projects will provide a diverse group of undergraduate students in a primarily undergraduate institution with a hands-on experience in a variety of modern experimental and computational techniques and help prepare them for careers in science. The project will build on a recent finding by Dr. Rosokha and his collaborators of the continuum between intermolecular interactions contributing to the covalent bond in halogen and chalcogen-bonded systems. In this project, the Rosokha group will prepare anion-pi, halogen-, and chalcogen-bonded complexes in which the strength of bonding will be modulated in a wide range by the judicious choice of the interacting species. The scrutiny of the UV-Vis absorbance, NMR (nuclear magnetic resonance), EPR (electron paramagnetic resonance), FT-IR (Fourier transform infrared) spectra and X-ray structures of these associations together with quantum-chemical computations (energy decomposition analysis, quantum theory of atoms in molecules, bond order indices, etc.) will be undertaken to quantify a covalent component in the supramolecular bonding. In addition to establishing factors that control the contribution of covalency and its variation along the continuum from weak intermolecular complexes to fully-developed covalent bonds, this research aims to clarify the effects of covalent components on the properties of the supramolecular complexes and on the chemical transformations involving these associations, paving the way to more efficient applications of these interactions. 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.