Charge-density Study of [cui/ii(bite)]+/2+ (bite = Biphenyldiimine Dithioether) Complexes

For the presented study two analogous coordination compounds of the copper, [Cu(bite)](BF4) and, [Cu(bite)](BF4)2 (bite = biphenyldiimine dithioether, C28H22N2S2) with copper in oxidation state +I and +II were selected [1].In the originally work both molecules were synthesized as small-molecule analogue to study properties of the active centre of cuproproteins.In this study we would like to present electron density study of these compounds for the data obtained on a new diffractometer in comparison to the results obtained for the same complexes in the past with the use of Oxford Geminy R diffractometer.Experiments were performed by means of Stoe STADIVARI diffractometer equipped with a Dectris Pilatus 3R 300K and a Incoatec IμS Ag High Brilliance microfocus source (Ag-Kα, λ = 0.56083 Å) at 100 K using a nitrogen gas open-flow cooler Cobra Oxford Cryosystems.Data reduction was processed using X-Area [2].Multipole refinement and the topological analysis were performed using XD program package.Electronic structure and the results of AIM analysis will be discussed.