Crystal structure and DFT study of a zinc xanthate complex.

Abstract

In the title compound, bis-(2-meth-oxy-ethyl xanthato-κS)(N,N,N',N'-tetra-methyl-ethylenedi-amine-κ2 N,N')zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N',N'-tetra-methyl-ethylenedi-amine ligand and two S atoms from two 2-meth-oxy-ethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The mol-ecular structure features two C-H⋯O and two C-H⋯S intra-molecular inter-actions. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯S hydrogen bonds, forming a three-dimensional supra-molecular architecture. The mol-ecular structure was optimized using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level. The smallest HOMO-LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The mol-ecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the mol-ecules. Half a mol-ecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009 ▸). J. Appl. Cryst. 42, 339-341] and this contribition is included in the formula.