Molecular and crystal symmetry contributions to X-ray Natural Circular Dichroism (XNCD) signals in single crystals of chiral coordination c

The aim of this proposal is to elucidate the role of point symmetry of the absorbing atom on the X-ray Natural Circular Dichroism (XNCD) response. In this project, we will acquire original experimental data to validate theory and use in the development of tools to simulate XNCD spectra to open this technique to the chemistry community. The proposed systems consist of single crystals containing 3d metals, and will be measured at the metal K-edge. The molecules have been chosen to represent cases where 1) the position of the metal in the crystal is representative of the full point symmetry of the crystal, and 2) where the position is of lower symmetry than the point symmetry of the crystal. We hypothesize that the position of the metal atom representative of the full crystal symmetry should enhance the XNCD response.