TY - JOUR
T1 - Crystal structure and DFT study of a zinc xanthate complex
AU - Qadir, Adnan M.
AU - Kansiz, Sevgi
AU - Dege, Necmi
AU - Rosair, Georgina M
AU - Fritsky, Igor O.
N1 - © Qadir et al. 2019.
PY - 2019/11/1
Y1 - 2019/11/1
N2 - In the title compound, bis-(2-meth-oxy-ethyl xanthato-κS)(N,N,N',N'-tetra-methyl-ethylenedi-amine-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'-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.
AB - In the title compound, bis-(2-meth-oxy-ethyl xanthato-κS)(N,N,N',N'-tetra-methyl-ethylenedi-amine-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'-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.
U2 - 10.1107/S2056989019013148
DO - 10.1107/S2056989019013148
M3 - Article
C2 - 31709072
SN - 2056-9890
VL - 75
SP - 1582
EP - 1585
JO - Acta Crystallographica Section E: Crystallographic Communications
JF - Acta Crystallographica Section E: Crystallographic Communications
IS - Part 11
ER -