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

The
first Re­(I)–bithiazole complexes are structurally reported.
Complexes with the general formula fac-[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[b,d]­thienyl, phenylcarbazolyl, and triphenylamino).
X-ray single-crystal structures of five fac-[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.