Crystal structure and DFT study of a zinc xanthate complex

In the title compound, bis­(2-meth­oxy­ethyl xanthato-κS)(N,N,N′,N′-tetra­methyl­ethylenedi­amine-κ(2) N,N′)zinc(II) acetone hemisolvate, [Zn(C(4)H(7)O(2)S(2))(2)(C(6)H(16)N(2))]·0.5C(3)H(6)O, the Zn(II) ion is coordinated by two N atoms of the N,N,N′,N′-tetra­methyl­ethylenedi­amine ligand and two S atoms from two 2-meth­oxy­ethyl 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 mol­ecular structure features two C—H⋯O and two C—H⋯S intra­molecular inter­actions. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯S hydrogen bonds, forming a three-dimensional supra­molecular architecture. The mol­ecular 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 mol­ecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the mol­ecules. Half a mol­ecule 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.