Effect of the orientation of coordinated water molecules on the electronic structure of trans halo-aquo complexes: application to TiCl2(H2O) 4 + and VCl2(H2O) 4 +

The X method has been utilized to calculate the electronic structure of trans-TiCl₂(H₂O)₄⁺and trans VCl₂(H₂O)₄⁺ions. Different conformations of coordinated water molecules have been considered. It has been found that the most stable configuration in both cases is the one with the plane of the water molecules parallel to the Cl-metal-Cl axis. The nature of the tetragonally distorted ground state has been found to depend on the orientation of the water molecules in these systems.