Synthesis, X-ray crystal structures, optical properties and modelling data of neutral bis(1,2-dithiolene) nickel complexes of the “non-cyclic SR” family

Abstract

Three nickel-bisdithiolene-based compounds were synthesized and characterized by X-ray single crystal (for two of them), electrochemical and spectroscopic analyses. A minor change in the alkyl chain structure surrounding the nickel-bisdithiolene core induces dramatic changes in molecular packing: complex 1 crystallizes in a triclinic (P) space group while complex 3 crystallizes in a monoclinic (C2/c) space group. No such differences are to be noted concerning electrochemical or spectroscopic characteristics, the alkyl chains induce no influence on electronic parameters. Furthermore, theoretical calculations were conducted to obtain theoretical insight of the behaviour of the complexes. The three complexes were investigated by DFT calculations using the PBE0 functional.