Molecular and electronic structure of M(2,4-dithiobiuret) 2 complexes (M = Ni 2+, Pd 2+ Pt 2+) by a theoretically improved indo method

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Using a modified LCAO MO INDO CI method, the molecular and electronic structure of Ni(II), Pd(II), and Pt(II) complexes with 2,4-dithiobiuret (DTB) was studied. The results of the conformational analysis show that the most stable conformers are those with distortion angles of 0°, 5° and 20° for nickel, palladium and platinum complexes, respectively. The existence of two minima for the total molecular energy of nickel and platinum compounds describe their occurrence as different conformers in the solid state and in solution. Stabilization of the complex conformers was found to be mainly dependent on the metal-sulphur electrostatic interaction. The calculated excitation energies and oscillator strengths are in very good agreement with the experimental data.