An experimental and theoretical study of the electronic and molecular structure of [Zn4(?4-S){μ-S2P(OC2H5)2}6]: the first molecular model of ZnS

摘要: Abstract The electronic and molecular structure of hexakis[μ-( O , ′-diethyl dithiophosphate-S:S′)]-μ 4 -thiotetrazinc, [Zn (μ -S){μ-S 2 P(OC H 5 ) } 6 ] ( 1 ), has been investigated by combining X-ray diffraction measurements, UV–vis absorption spectroscopy density functional calculations. title compound is characterized a Zn -S)(μ-S 12 core consisting S atom at the center distorted tetrahedron ions, each them placed an irregular atoms. Theoretical results point out that variance to isostructural As(CH 3 recently Albinati et al. [Inorg. Chem. 38 (1999) 1145], can be considered well tailored model ZnS. outcomes also indicate low energy region UV spectrum includes transitions having ligand-to-metal-charge transfer nature involving excitation electron from occupied μ -S 3p based atomic orbitals empty 4s levels.