In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Jochen Autschbach of the University at Buffalo, State University of New York, and his research team will develop theoretical models for the calculation of nuclear magnetic resonance (NMR) spectra, and for optical activity such as circular dichroism and optical rotation. Approximations made in density functional theory (DFT) and their impact on NMR and optical activity calculations will also be investigated. This work will advance our understanding of structure-specific NMR parameters, of NMR relaxation phenomena, and the structural and electronic origins of natural optical activity. In addition, the influence of the chemical and physical environment on these molecular properties will be explored.
This research will not only advance our understanding of the relationship between molecular structure and measured spectroscopic and optical properties of molecules, but also our general understanding of the interaction of light and matter. Theoretical methods and software developed during this investigation will be made available to the larger community of scientists. In addition, this research project will be a vehicle for the training of graduate and undergraduate students. The student experience will be enhanced by the collaborative nature of the project; while the work within the Autschbach group is computational, it will be done in the context of collaborations with experimentalists from a variety of fields, including materials science and catalysis.
