TRANSITION-METAL COMPLEXES WITH THE THIOSEMICARBAZIDE-BASED LIGANDS .29. CRYSTAL AND MOLECULAR-STRUCTURE OF BETA-BIS(S-METHYLISOTHIOSEMICARBAZIDE)NICKEL(II) BROMIDE AND THE ENERGIES OF ELECTRONIC STATES OF NI-II IN SIMILAR STRUCTURES

The crystal structure of the beta-(NiL(2))Br-2 (L = S-methylisothiosem icarbazide, C2H7N3S) complex was solved on the basis of X-ray diffract ion data. It was established that the central Ni-II atom has a square- planar coordination, with the four nitrogen atoms of two chelate ligan ds. In the case of [NiL(2)]X(2) (X = Br, I) the crystallographic data for the Ni-N bond length, together with the experimentally obtained va lues for frequencies of electronic d-d transitions represented the bas is for the calculation of the ionization potentials H-dd, constants of partial population of s and p, as well as the charge q of the Ni-II i on in these complexes. In addition, the energies of the electronic d l evels of Ni-II were calculated and the most probable MO scheme has bee n constructed. Published by Elsevier Science Ltd