Ground State Wave Function Studies on Cu(Ii) in Some Metalloaminoisoxazoles

Katakam Madhukar1* and G. Ponticelli²

¹Department of Physics, Nizam College (Autonomous), Osmania University, Hyderabad (India) ²Istituto Chimica Generale, Inorganica ed Analitica, Universita di Cagliari, vis Ospedale 72, 09100 Cagliari (Italy)

The ground state wave function P, K C2 and the signs of Aij components were calculated for Cu/[Zn(3-ADI)2]Cl2, Cu/[Zn(5-ADI)2]Cl2 and Cu/[Cd(5-ADI)]Cl2 in polycrystalline form. Accurate spin-Hamiltonian constants were calculated from computer simulations. In the case of Cu / [Cd(5-ADI)]Cl2 the ground state wave function is found to be dominated by dx2-y2 ground state indicating that this four coordinate complex should be treated square planar complex (D4h) with slight distortion towards tetrahedral geometry.

ESR spectra; ground state wave function; spin-Hamiltonian constants; tetrahedral geometry