Second Harmonic Generation Behavior of Two New d-Ribose/d-Fructose and Metal Halogenide-Based Coordination Compounds and Comparison to d-Fructose and d-Galactose Analogues: An Experimental and Theoretical Approach

This work is focused on the understanding of the second harmonic generation (SHG) behavior of metal halogenides–saccharide-based compounds. Three new compounds were added to a list of such compounds that were previously analyzed by our group in order to deepen the understanding of the relationship between the SHG behavior of these materials and their structural and/or chemical properties. These new compounds were the object of theoretical calculations with two different computational approaches (nanoparticle and bulk) and were characterized by single-crystal X-ray diffraction (XRD), and SHG measurements were performed. The results demonstrate that DFT simulations can be considered as reliable predictors of the order of magnitude of the experimental measures. The nanoparticle calculations take into account the finite size of the crystals in the powders and the lowering of symmetry due to their defects. A multivariate analysis is performed to elucidate the relationship between the structural, chemical, and physical parameters and the NLO response.