Abstract
The electronic structure of the ground state of the title complexes is investigated by means of Xα-MSW and EH calculations. The facile isomerization of the all- trans complex to the corresponding cis, trans, cis is explained in terms of total energy and atomic d level stabilization, as they emerge from the MO calculations. Furthermore, a qualitative prediction is made of the antitumor activity of the compounds provided that this is a consequence of their reduction to cis-dichlorodiammine Pt(II) by reductive elimination of their HO ligands.
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