Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [ReOCl2(8-Sqn)(OPPh3)]

摘要

The reaction of [ReOCl3(PPh3)(2)] with 8-quinolinethiol (8-HSqn) has been examined, and the [ReOCl2(8-Sqn)(OPPh3)] complex has been obtained. It was characterized by IR, UV-Vis spectroscopy and single crystal X-ray analysis. The nature of the frontier orbitals and the electronic transitions involved in the absorption spectrum have been studied by means of the density functional and time-dependent density functional methods.