Theoretical study for the electronic distribution of MNO2CL2

Abstract EN

In this work, the electronic distribution of MnO2Cl2 is studied theoretically using ab-initio and semiempirical methods.

The molecular orbital calculations and energy level diagram appears that the unpaired electron lies in the metal ion x2 y2 3d − orbital mixed with a small amount of the z2 d orbital and it is strongly delocalized on the ligands.

From the calculations carried out the spread of unpaired electron population on ligand atomic orbitals besides the metal x2 y2 d − and z2 d orbitals makes from this metal complex is very useful as a catalyst.