Crystal structure and DFT study of a zinc xanthate complex.

In the title compound, bis­(2-meth­oxy­ethyl xanthato-κS)(N,N,N′,N′-tetra­methyl­-ethylenedi­amine-κ²N,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′-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. [ABSTRACT FROM AUTHOR]