Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance Properties of a Series of Rhenium-Containing Bithiazoles with Different Donor/Acceptor Hybrids

Abstract

The first Re­(I)–bithiazole complexes are structurally reported. Complexes with the general formula <i>fac</i>-[ReL­(CO)₃Cl] have been designed and prepared successfully, where the bidentate chelating ligand L is one of a family of linear bithiazole based aromatic heterocyclic fluorescent compounds bearing different donor/acceptor tails (proton, bromo, thienyl, dibenzo­[<i>b</i>,<i>d</i>]­thienyl, phenylcarbazolyl, and triphenylamino). X-ray single-crystal structures of five <i>fac</i>-[ReL­(CO)₃Cl] complexes indicate that the bithiazole cores have the same cis coplanar configuration, while the trans configuration can only be observed in the free ligands. Furthermore, density functional theory computational studies on different molecular conformations as well as spectral, electrochemical, and solid-state conductance properties for related compounds before and after the metal ion complexation have been carried out for full comparisons