Crystal structure and DFT study of a zinc xanthate complex

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Qadir A. M., Kansiz S., DEGE N., Rosair G. M., Fritsky I. O.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.75, pp.1582-1592, 2019 (ESCI) identifier identifier identifier


In the title compound, bis(2-methoxyethyl xanthato-kappa S)(N,N,N',N'-tetramethyl-ethylenediamine-kappa N-2,N')zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)(2)-(C6H16N2)]center dot 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 center dot center dot center dot O and two C-H center dot center dot center dot S intramolecular interactions. In the crystal, molecules are linked by weak C-H center dot center dot center dot O and C-H center dot center dot center dot 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.