Alkyl 2-Benzothiazolyl Sulfide Ligated Dirhenium Complexes: Syntheses, Structure and Computational Study of [Re2(CO)8{μ,η1,η1-(R)SCNSC6H4}] (R = CH3 and C2H5)

Abstract

The synthesis of dirhenium complexes of 2-(methylthio)benzothiazole and 2-(ethylthio)benzothiazole and their X-ray crystal structures are reported. The complexes, [Re2(CO)8{μ,η1,η1-(CH3)SCNSC6H4}] (1) and [Re2(CO)8{μ,η1,η1-(C2H5)SCNSC6H4}] (2) are isolated as orange crystals from the easy displacement of acetonitrile from the labile complex, [Re2(CO)8(MeCN)2] in moderate yields. The complexes were characterized by elemental analyses and spectroscopic method, and their structures were determined by single crystal X-ray diffraction method. The optimized bond lengths and bond angles of the complexes using DFT method are in good agreement with experimental X-ray crystallographic data. The HOMO and LUMO energy levels of complexes 1 and 2 were studied with the help of DFT method, and their energy gaps were found 3.08 and 3.13 eV, respectively. The Hirshfeld surface analysis was performed to study the intermolecular interaction, crystal packing, and identification of close contacts in both complexes.