T. Daniel Crawford, Ph.D.
Abstract
The determination of the handedness of chiral compounds remains a fascinating and critical challenge. Quantum chemical models have the potential to provide experimentalists with robust predictions of the requisite spectroscopic signatures, such as specific rotation, circular dichroism rotatory strengths, Raman scattering circular intensity differences, and more. However, such properties are challenging to simulate because of their delicate dependence on intrinsic and extrinsic factors. Solvent effects, for example, not only dramatically expand the complexity of the simulation, but can sometimes even alter the sign of the chiral response. Here, I will discuss recent efforts in my group toward the developing of reliable theoretical predictions of chiroptical properties, including the exploration of reduced-scaling methods, a variety of implicit and explicit solvation models, and even explicitly time-dependent quantum dynamics.
When: February 28, 2025
Where: North Classroom 1130
Time: 11:00 am - 12:00pm