Crystal, molecular, and electronic structure of Trans‐bis[ethanone, 1‐(2‐hydroxyphenyl)‐oximato]Nickel(II)

The compound [Ni(apox) 2 ], (where apox – denotes the anion of 2‐hydroxyacetophenoneoxime, C 8 H 8 NO 2 − ), was prepared and studied by means of spectroscopic (IR, 1 H NMR, UV‐Vis) measurements and theoretical calculations employing the Hückel method. The structure was determined by X‐ray diffraction studies. The unit cell is monoclinic (space group P2 1 /c) with dimensions a = 7.845(1), b = 9.911(2), c = 19.371(2) Å, β = 94.37(1)° and contains four formula units. Hückel investigations in comparison with the electronic excitation spectrum revealed that the two bands at 2.73 and 2.62 μm −1 can be characterised as MLCT, the band at 1.62 μm −1 as d–d transition, while the band at 2.14 cm −1 has a mixed character of both MLCT and d–d transition.