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THEORETICAL STUDY FOR THE ELECTRONIC DISTRIBUTION OF MNO¬2CL2 | ||
| Journal of University of Babylon | ||
| Article 1, Volume 12, Issue 3, 2006, Pages 584-592 | ||
| Author | ||
| Hamed Ibrahem Aboud | ||
| Abstract | ||
| In this work, the electronic distribution of MnO¬2Cl2 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 orbital mixed with a small amount of the 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 and orbitals makes from this metal complex is very useful as a catalyst. | ||
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