Hi I am Alex and am first year graduate student., My present project details are:

Establishing a clear structure-luminescence relationship for Au(I) compounds remains challenging for experimental spectroscopists. Experiments showed that intramolecular or intermolecular closed-shell Au-Au interactions are needed in order to observe Au-based luminescence in two-coordinate Au(I) complexes; for example, emission energy in the neutral isonitrile RNCAuX complexes is more sensitive to the mode of self-association than to Au-Au distances. Recent research data shows that five compounds that associate as anti-parallel chains have similar luminescence properties with an orange-red phosphorescence and an extremely large Stokes´ shift (~20,000 cm-1). These infinite-chain compounds have very long Au-Au distances in the ground state. It is suggested that these distances will shrink in the luminescent triplet excited states, possibly leading to compressed chains. Molecules that associate as crossed dimers show blue-green emissions with smaller Stokes´ shift, despite having much shorter Au-Au distances. We used a combination of DFT and MP2 calculations to study the ground and the phosphorescent triplet state of [RNCAuX]n, with “n” number of complexes in parallel, anti-parallel, and staggered conformations. We observed large distortions for the monomer lowest triplet state. Dimers, trimers, and tetramers show less and less distortion in their lowest triplet state as we approach an infinite chain. The computational results in this ongoing project are providing answers to experimental trends obtained for the chains and oligomers of this class of luminescent Au(I) complexes that have potential applications in light-emitting devices.