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Molecular orbital study of M(sacacen) complexes

R. Boča, P. Pelikán, and J. Šima

Department of Inorganic Chemistry, Slovak Technical University, 880 37 Bratislava

 

Abstract: The ground-state electronic structure of Co(sacacen) [H2sacacen = 4,4'-(1,2-ethanediyldinitrilo)bis-2-pentanethione], Ni(sacacen), and Cu(sacacen) complexes was studied by MO LCAO SCF calcns. within the CNDO UHF approxn. The calcd. 1-electron energy levels were compared with known photoelectron spectra recorded by using He(I) and He(II) irradn. For open shell systems the UHF and projected spin densities were calcd. The bonding situation is discussed in terms of Wiberg indexes, at. charges, and the energy partitioning.

Full paper in Portable Document Format: 343a302.pdf

 

Chemical Papers 34 (3) 302–309 (1980)

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