From Donor-Acceptor Ligands to Smart Coordination Polymers: Cyanothiazole-Cu(I) Complexes for Multifunctional Electronic Devices

Abstract

Cyanothiazoles, small and quite overlooked molecules, possess remarkable optical properties that can be fine-tuned through coordination with transition metals. In this study, we investigate a promising application of cyanothiazoles, where their combination with copper(I) iodide forms a new class of complexes exhibiting outstanding optical properties. X-ray crystallography of copper(I) iodide complexes with isomeric cyanothiazoles revealed key structural features, such as π─π stacking, hydrogen bonding, and rare halogen⋅⋅⋅chalcogen I⋅⋅⋅S interactions, enhancing stability and reactivity. Advanced spectroscopy and computational modeling allowed precise identification of spectral signatures in Fourier-transform infrared (FTIR), nuclear magnetic resonance (NMR), and ultraviolet-visible (UV–Vis) spectra. Fluorescence studies, along with X-ray absorption near edge structure (XANES) synchrotron analyses, highlighted their unique thermal and electronic properties, providing a solid foundation for further research in the field.